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We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for multireference wavefunctions. We show a formal correspondence (duality), between contributions to the correlation energy in the ph and pp pictures. It allows us to describe correlation energy by rigorously combining pp and ph terms, avoiding correlation double counting. The multireference ph, pp, and the combined correlation methods are applied to ground and excited states of systems in the intermediate and strong correlation regimes and compared with the multireference second-order perturbation method (MRPT2). It is shown that the pp approximation fails to describe dissociation of multiple bonds. The ph-pp combined method is overall superior to both ph and pp alone. It parallels good accuracy of the second-order perturbation theory for ground states and singlet excitation energies. For the singlet-triplet gaps of biradicals its accuracy is significantly better. This is impressive, taking into account that it relies only on one- and two-body density matrices, while MRPT2 methods typically require density matrices up to the four-body., Comment: Additional Supplementary File

Power electronic systems (PES) face significant threats from various data availability and integrity attacks, significantly affecting the performance of communication networks and power system operation. As a result, several attack detection and reconstruction techniques are deployed, which makes it a costly \& complex cybersecurity operational platform with significant room for incremental extensions for mitigation against future threats. Unlike the said traditional arrangements, our paper introduces a foundational approach by establishing a monolithic cybersecurity architecture (MCA) via incorporating semantic principles into the sampling process for distributed energy resources (DERs). This unified approach concurrently compensates for the intrusion challenges posed by cyber attacks by reconstructing signals using the dynamics of the inner control layer. This reconstruction considers essential semantic attributes, like Priority, Freshness, and Relevance to ensure resilient dynamic performance. Hence, the proposed scheme promises a generalized route to concurrently tackle a global set of cyber attacks in elevating the resilience of PES. Finally, rigorous validation on a modified IEEE 69-bus distribution system and a real-world South California Edison (SCE) 47-bus network, using OPAL-RT under diverse operating conditions, underscores its robustness, model-free design capability, scalability, and adaptability to dynamic cyber graphs and system reconfiguration., Comment: This paper has been accepted for publication in IEEE Transactions on Smart Grid

In power electronic systems (PES), attacks on data availability such as latency attacks, data dropouts, and time-synchronization attacks (TSAs) continue to pose significant threats to both the communication network and the control system performance. As per the conventional norms of communication engineering, PES still rely on time synchronized sampling, which translates every received message with equal importance. In this paper, we go beyond event-triggered sampling/estimation to integrate semantic principles into the sampling process for each distributed energy resource (DER), which not only compensates for delayed communicated signals by reconstruction of a new signal from the inner control layer dynamics, but also evaluates the reconstruction stage using key semantic requirements, namely Freshness, Relevance and Priority for good dynamic performance. As a result, the sparsity provided by event-driven sampling of internal control loop dynamics translates as semantics in PES. The proposed scheme has been extensively tested and validated on a modified IEEE 37-bus AC distribution system, under many operating conditions and noisy environment in OPAL-RT environment to establish its robustness, model-free design ability and adaptive behavior to dynamic cyber graph topologies., Comment: This paper has been accepted for publication in IEEE Transactions on Smart Grid

Simulation is an efficient tool in the design and control of power electronic systems. However, quick and accurate simulation of them is still challenging, especially when the system contains a large number of switches and state variables. Conventional general-purpose integration algorithms assume nonlinearity within systems but face inefficiency in handling the piecewise characteristics of power electronic switches. While some specialized algorithms can adapt to the piecewise characteristics, most of these methods require systems to be piecewise linear. In this article, a numerical derivative-based flexible integration algorithm is proposed. This algorithm can adapt to the piecewise characteristic caused by switches and have no difficulty when nonlinear non-switching components are present in the circuit. This algorithm consists of a recursive numerical scheme that obtains high-order time derivatives of nonlinear components and a decoupling strategy that further increases computational efficiency. The proposed method is applied to solve a motor derive system and a large-scale power conversion system (PCS) to verify its accuracy and efficiency by comparing experimental waveforms and simulated results given by commercial software. Our proposed method demonstrates several-fold acceleration compared to multiple commonly used algorithms in Simulink., Comment: 10 pages, 8 figures

Ensuring the reliability of power electronic converters is a matter of great importance, and data-driven condition monitoring techniques are cementing themselves as an important tool for this purpose. However, translating methods that work well in controlled lab environments to field applications presents significant challenges, notably because of the limited diversity and accuracy of the lab training data. By enabling the use of field data, online machine learning can be a powerful tool to overcome this problem, but it introduces additional challenges in ensuring the stability and predictability of the training processes. This work presents an edge computing method that mitigates these shortcomings with minimal additional memory usage, by employing an autonomous algorithm that prioritizes the storage of training samples with larger prediction errors. The method is demonstrated on the use case of a self-commissioning condition monitoring system, in the form of a thermal anomaly detection scheme for a variable frequency motor drive, where the algorithm self-learned to distinguish normal and anomalous operation with minimal prior knowledge. The obtained results, based on experimental data, show a significant improvement in prediction accuracy and training speed, when compared to equivalent models trained online without the proposed data selection process.

We review thermodynamic limits and scaling limits of electronic structure models for condensed matter. We discuss several mathematical ways to implement these limits in three models of increasing chemical complexity and mathematical difficulty: (1) Thomas-Fermi like models; (2) Hartree-Fock like models; and (3) Kohn-Sham density functional theory models.

So far, the efficiency of thermoelectric energy conversion remains low compared to traditional technologies, such as coal or nuclear. This low efficiency can be explained by connecting the thermoelastic properties of the electronic working fluid to its transport properties. Such connection also shows that operating close to electronic phase transitions can be an efficient way to boost the thermoelectric energy conversion. In this paper, we analyze thermoelectric efficiency close to the metal-insulator Anderson transition. Our results reveal the direct link between the thermoelectric and thermoelastic properties of Anderson-type systems. Moreover, the role of the conductivity critical exponent in the thermoelectric energy conversion is analysed. Finally, we show that relatively large values of the thermoelectric figure of merit may be obtained in the vicinity of the Anderson transition., Comment: Final version of the work presented at the 12th International Conference on Mathematical Modeling in Physical Sciences, Belgrade, Serbia in August 2023. The current journal version (Feb. 2024) is not the final version

We present a unified treatment of the Aharonov--Bohm (AB) effect for two-dimensional multiband electronic systems possessing isotropic band structures. We propose an integral representation of the AB scattering state of an electron scattered by an infinitely thin solenoid. Moreover, we derive the asymptotic form of the AB scattering state and obtain the differential cross section from that. We found a remarkable result, namely that this cross section is {\it the same for all isotropic systems} and agrees with that obtained first by Aharonov and Bohm for spinless free particle systems. To demonstrate the generality of our theory, we consider several specific multiband systems relevant to condensed matter physics., Comment: 4 pages, 2 figures in the main text and 22 pages in Supplemental Material

Neural Networks as fast physics simulators have a large potential for many engineering design tasks. Prerequisites for a wide-spread application are an easy-to-use workflow for generating training datasets in a reasonable time, and the capability of the network to generalize to unseen systems. In contrast to most previous works where training systems are similar to the evaluation dataset, we propose to adapt the type of training system to the network architecture. Specifically, we apply a fully convolutional network and, thus, design 3D systems of randomly located voxels with randomly assigned physical properties. The idea is tested for the transient heat diffusion in electronic systems. Training only on random "Minecraft" systems, we obtain good generalization to electronic systems four times as large as the training systems (one-step prediction error of 0.07% vs 0.8%).

In this work we focus on two questions. One, we complement the machinary to calculate geometric phases along adiabatic cycles as follows. The geometric phase is a line integral along an adiabatic cycle, and if the cycle encircles a degeneracy point, the phase becomes non-trivial. If the cycle crosses the degeneracy point the phase diverges. We construct quantities which are well-defined when the path crosses the degeneracy point. We do this by constructing a generalized Bargmann invariant, and noting that it can be interpreted as a cumulant generating function, with the geometric phase being the first cumulant. We show that particular ratios of cumulants remain finite for cycles crossing a set of isolated degeneracy points. The cumulant ratios take the form of the Binder cumulants known from the theory of finite size scaling in statistical mechanics (we name them geometric Binder cumulants). Two, we show that the machinery developed can be applied to perform finite size scaling in the context of the modern theory of polarization. The geometric Binder cumulants are size independent at gap closure points or regions with closed gap (Luttinger liquid). We demonstrate this by model calculations for a one-dimensional topological model, several two-dimensional models, and a one-dimensional correlated model. In the case of two dimensions we analyze to different situations, one in which the Fermi surface is one-dimensional (a line), and two cases in which it is zero dimensional (Dirac points). For the geometric Binder cumulants the gap closure points can be found by one dimensional scaling even in two dimensions. As a technical point we stress that only certain finite difference approximations for the cumulants are applicable, since not all approximation schemes are capable of extracting the size scaling information in the case of a closed gap system.

Systems with strong electronic Coulomb correlations often display rich phase diagrams exhibiting different ordered phases involving spin, charge, or orbital degrees of freedom. The theoretical description of the interplay of the corresponding collective fluctuations giving rise to this phenomenology remains however a tremendous challenge. Here, we introduce a multi-channel extension of the recently developed fluctuating field approach to competing collective fluctuations in correlated electron systems. The method is based on a variational optimization of a trial action that explicitly contains the order parameters of the leading fluctuation channels. It gives direct access to the free energy of the system, facilitating the distinction between stable and meta-stable phases of the system. We apply our approach to the extended Hubbard model in the weak to intermediate coupling regime where we find it to capture the interplay of competing charge density wave and antiferromagnetic fluctuations with qualitative agreement with more computationally expensive methods. The multi-channel fluctuation field approach thus offers a promising new route for a numerically cheap treatment of the interplay between collective fluctuations in large systems., Comment: 11 pages, 5 figures

Many strongly correlated transition metal insulators are colored, even though they have large fundamental band gaps and no quasi-particle excitations in the visible range. Why such insulators possess the colors they do poses a serious challenge for any many-body theory to reliably pick up the interactions responsible for the color. We pick two archetypal cases as examples: NiO with green color and MnF\textsubscript{2} with pink color. The body of literature around the collective charge transitions (excitons) that are responsible for the color in these and other strongly correlated systems, often fail to disentangle two important factors: what makes them form and what makes them optically bright. An adequate answer requires a theoretical approach able to compute such excitations in periodic crystals, reliably and without free parameters -- a formidable challenge. We employ two kinds of advanced \emph{ab initio} many body Green's function theories to investigate both optical and spin susceptibilities. The first, a perturbative theory based on low-order extensions of the $GW$ approximation, is able to explain the color in NiO, and indeed well describe the dielectric response over the entire frequency spectrum, while the same theory is unable to explain why MnF\textsubscript{2} is pink. We show its color originates from higher order spin-flip transitions that modify the optical response. This phenomenon is not captured by low-order perturbation theory, but it is contained in dynamical mean-field theory (DMFT), which has a dynamical spin-flip vertex that contributes to the charge susceptibility. We show that symmetry lowering mechanisms, such as spin-orbit coupling, odd-parity phonons and Jan-Teller distortions, determine how `bright' these excitons are, but are not fundamental to their existence., Comment: 19 pages and 8 figures

Nonlinear responses in condensed matters attract recent intensive interest because they provide rich information about the materials and hold the possibility of being applied in diodes or high-frequency optical devices. Nonlinear responses are often closely related to the multiband nature of the system which can be taken into account by the geometric quantities such as the Berry curvature as shown in the nonlinear Hall effect. Theoretically, the semi-classical Boltzmann treatment or the reduced density matrix method have been often employed, in which the effect of dissipation is included through the relaxation time approximation. In the diagrammatic method, the relaxation is treated through the imaginary part of the self-energy of the Green function and the consequent broadening of the spectral function for the integration over the real frequency. Therefore, the poles of the Green function do not play explicit pole when there is finite dissipation. In this paper, in stark contrast to this conventional picture, we show that the poles of the Green function determine mostly the nonlinear response functions with dissipation, which leads to the terms with the Fermi distribution function of complex argument and results in the dissipation-induced geometric term. We elucidate the geometric origin of the nonreciprocal conductivity, which is related to the Berry curvature generalized to the higher derivative. Finally, we derive the analytical results on the geometric terms of the nonlinear conductivities in the type-I and type-II Weyl Hamiltonian to demonstrate their crucial roles., Comment: 10 pages, 6 figures in the main text

The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is confined only to the purely electronic systems composed of electrons as quantum particles and the nuclei as clamped point charges. The extended version of the QTAIM, called the multi-component QTAIM, MC-QTAIM, bypasses this border and makes it possible to identify AIM and quantify their interactions in systems composed of multiple quantum particles that electrons may or may not be one of their components opening a new door for the analysis of the exotic AIM and bonds. In this contribution, two conjectures, called Bader conjecture, BC, and extended Bader conjecture, EBC, are proposed as the cornerstones of the real-space partitioning of a molecule into atomic basins within the context of the QTAIM and the MC-QTAIM, respectively. A literature survey on various few-body quantum systems composed of quarks, nucleons, and elementary particles like muons and positrons is also done unraveling the fact that in all these diverse systems there are unambiguous cases of clusterizations. These clustered systems, irrespective to their components, behave as if they are molecules composed of some kind of atoms, instead of being an amorphous mixture of quantum particles. In the case of the muonic and the positronic molecules computational studies reveal that the AIM structures of these systems are well-captured by the EBC. Beyond identifying atomic basins, both QTAIM and MC-QTAIM attribute properties to AIM, which is their share from the molecular expectation values of quantum observables. It is demonstrated that not only the share from the average value of an observable may be attributed to an atomic basin, but also the fluctuation of each basin property is also quantifiable., Comment: This is a polished version of v2 draft

A consistent microscopic theory of superconductivity for strongly correlated electronic systems is presented. The Dyson equation for the normal and anomalous Green functions for the projected (Hubbard) electronic operators is derived. To compare various mechanisms of pairing, the extended Hubbard model is considered where the intersite Coulomb repulsion and the electron-phonon interaction are taken into account. We obtain the $d$-wave pairing with high-$T_c$ induced by the strong kinematical interaction of electrons with spin fluctuations, while the Coulomb repulsion and the electron-phonon interaction are suppressed for the $d$-wave pairing. These results support the spin-fluctuation mechanism of high-temperature superconductivity in cuprates previously proposed in phenomenological models., Comment: 10 pages, 3 figures. arXiv admin note: text overlap with arXiv:1611.07813

Motivated by the recent developments in terahertz spectroscopy using pump-probe setups to study correlated electronic materials, we review the field theoretical formalism to compute finite frequency nonlinear electro-optical responses in centrosymmetric systems starting from basic time dependent perturbation theory. We express the nonlinear current kernel as a sum of several causal response functions. These causal functions cannot be evaluated using perturbative field theory methods, since they are not contour ordered. Consequently, we associate each response function with a corresponding imaginary time ordered current correlation function, since the latter can be factorized using Wick's theorem. The mapping between the response functions and the correlation functions, suitably analytically continued to real frequencies, is proven exactly. We derive constraints satisfied by the nonlinear current kernel and we prove a generalized $f$-sum rule for the nonlinear conductivity, all of which are consequences of particle number conservation. The constraints guarantee that the nonlinear static responses are free from spurious divergences. We apply the theory to compute the gauge invariant nonlinear conductivity of a system of noninteracting electrons in the presence of weak disorder. As special cases of this generalized nonlinear response, we discuss its third harmonic and its instantaneous terahertz Kerr signals. The formalism can be used to compute the nonlinear conductivity in symmetry broken phases of electronic systems such as superconductors, density waves and nematic states., Comment: 25 pages, 4 figures

A modified $GW$ approximation to many - body systems is developed. The approximation has the same computational complexity as the traditional $GW$ approach, but uses a different truncation scheme. This scheme neglects high order connected correlation functions. A covariant (preserving Ward identities due to charge conservation) scheme for two - body correlators is employed, which holds the relation between the charge correlator and charge susceptibility. The method is tested on the two - dimensional one - band Hubbard model. Results are compared with exact diagonalization, the fluctuation - exchange (FLEX) theory and determinantal quantum Monte Carlo (DQMC) approach. The comparison for the (one - body) Green's function demonstrates that it is more precise in strong - coupling regime (especially away from half - filling) than similar - complexity approximations $GW$ or FLEX. The charge correlator is in excellent agreement with the numerically exact result obtained from DQMC., Comment: 21 pages, 7 figures

Modern electronic systems become evermore complex, yet remain modular, with integrated circuits (ICs) acting as versatile hardware components at their heart. Electronic design automation (EDA) for ICs has focused traditionally on power, performance, and area. However, given the rise of hardware-centric security threats, we believe that EDA must also adopt related notions like secure by design and secure composition of hardware. Despite various promising studies, we argue that some aspects still require more efforts, for example: effective means for compilation of assumptions and constraints for security schemes, all the way from the system level down to the "bare metal"; modeling, evaluation, and consideration of security-relevant metrics; or automated and holistic synthesis of various countermeasures, without inducing negative cross-effects. In this paper, we first introduce hardware security for the EDA community. Next we review prior (academic) art for EDA-driven security evaluation and implementation of countermeasures. We then discuss strategies and challenges for advancing research and development toward secure composition of circuits and systems., Comment: To appear in DATE'20

We derive a general criterion for determining the onset of superradiant phase transition in electronic bands coupled to a cavity field, with possibly electron-electron interactions. For longitudinal superradiance in 2D or genuine 1D systems, we prove that it is always prevented, thereby extending existing no-go theorems. Instead, a superradiant phase transition can occur to a nonuniform transverse cavity field and we give specific examples in non-interacting models, either through Fermi surface nesting or parabolic band touching. Investigating the resulting time-reversal symmetry breaking superradiant states, we find in the former case Fermi surface lifting down to four Dirac points on a square lattice model, with topologically protected zero-modes, and in the latter case topological bands with non-zero Chern number on an hexagonal lattice., Comment: 6 pages, 2 figures and supplementary material

We comment on article by Yi Zhang , Hanna Terletska, Ka-Ming Tam, Yang Wang, Markus Eisenbach, Liviu Chioncel, and Mark Jarrell [Phys. Rev. B {\bf 100}, 054205 (2019)]\cite{Zhang} in which to study substitution disordered systems, they presented an embedding scheme for the locally self-consistent method. Here we show that their methods is a truncated case of our super-cell approximation, achieved by neglecting super-cell wave vectors dependence on self-energy $\Sigma_{sc}({\bf K}_{n},E)$ and replacing them by a local on-site self-energy, $\Sigma_{sc}({\bf K}_{n},E)=\Sigma_{sc}(L,L,E)$ in our articles\cite{Moradian01, Moradian02, Moradian03}. Also their real and k-space self-energies in the limit of the number of super-cell sites, $N_{c}$, approaching the number of lattice sites, N, do not recover exact self-energies $\Sigma(l, l', E)$ and $\Sigma({\bf k}, E)$. For highlighting advantages of our methods with respect to other approximations such as dynamical cluster approximation (DCA)\cite{Jarrell} in capturing electron localization, we apply our real space super-cell approximation (SCA), and super-cell local self-energy approximation (SCLSA) to one and two dimensional substitution disorder alloy systems. Our electron localization probability calculations for these systems determine non zero values that indicate electrons localization., Comment: 3 pages, 3 figures

Most common types of symmetry breaking in quasi-one-dimensional electronic systems possess a combined manifold of states degenerate with respect to both the phase $\theta$ and the amplitude $A$ sign of the order parameter $A\exp(i\theta)$. These degrees of freedom can be controlled or accessed independently via either the spin polarization or the charge densities. To understand statistical properties and the phase diagram in the course of cooling under the controlled parameters, we present here an analytical treatment supported by Monte Carlo simulations for a generic coarse-grained two-fields model of XY-Ising type. The degeneracies give rise to two coexisting types of topologically nontrivial configurations: phase vortices and amplitude kinks -- the solitons. In 2D, 3D states with long-range (or BKT type) orders, the topological confinement sets in at a temperature $T=T_1$ which binds together the kinks and unusual half-integer vortices. At a lower $T=T_2$, the solitons start to aggregate into walls formed as rods of amplitude kinks which are ultimately terminated by half-integer vortices. With lowering $T$, the walls multiply passing sequentially across the sample. The presented results indicate a possible physical realization of a peculiar system of half-integer vortices with rods of amplitude kinks connecting their cores. Its experimental realization becomes feasible in view of recent successes in real space observations and even manipulations of domain walls in correlated electronic systems.

Great progress has been made in the last several years towards understanding the properties of disordered electronic systems. In part, this is made possible by recent advances in quantum effective medium methods which enable the study of disorder and electron-electronic interactions on equal footing. They include dynamical mean field theory and the coherent potential approximation, and their cluster extension, the dynamical cluster approximation. Despite their successes, these methods do not enable the first-principles study of the strongly disordered regime, including the effects of electronic localization. The main focus of this review is the recently developed typical medium dynamical cluster approximation for disordered electronic systems. This method has been constructed to capture disorder-induced localization, and is based on a mapping of a lattice onto a quantum cluster embedded in an effective typical medium, which is determined self-consistently. Here we provide an overview of various recent applications of the typical medium dynamical cluster approximation to a variety of models and systems, including single and multi-band Anderson model, and models with local and off-diagonal disorder. We then present the application of the method to realistic systems in the framework of the density functional theory., Comment: 58 pages, 46 figures

This chapter provides a comprehensive survey of the researches and motivations for hardware implementation of reservoir computing (RC) on neuromorphic electronic systems. Due to its computational efficiency and the fact that training amounts to a simple linear regression, both spiking and non-spiking implementations of reservoir computing on neuromorphic hardware have been developed. Here, a review of these experimental studies is provided to illustrate the progress in this area and to address the technical challenges which arise from this specific hardware implementation. Moreover, to deal with challenges of computation on such unconventional substrates, several lines of potential solutions are presented based on advances in other computational approaches in machine learning. Keywords: Analog Microchips, FPGA, Memristors, Neuromorphic Architectures, Reservoir Computing, Comment: This chapter is a contribution to a Springer book project titled Reservoir Computing: Theory, Physical Implementations and Applications. This pre-print is an updated version of the one submitted in 2019

Mean field approach, although a generally reliable tool that captures major short range correlations, often fails in symmetric low dimensional strongly correlated electronic systems like those described by the Hubbard model. In these situations a symmetry is \almost broken". The problem is linked to the restoration of the symmetry due to strong uctuations (both quantum and thermal) on all scales. The restoration of symmetry in statistical models of scalar \order parameter" fields was treated recently successfully on the gaussian approximation level by symmetrization of the correlators. Here the idea is extended to fermionic systems in which the order parameter is composite. Furthermore the precision of the correlators can be improved perturbatively. Such a scheme (based on covariant gaussian approximation) is demonstrated on the 1D and 2D one band Hubbard models by comparison of the correlator with exact diagonalization and MC simulations respectively., Comment: 18 pages, 8 figures

System-environment interaction may introduce dynamic destruction of quantum coherence, resulting in a special representation named as pointer states. Here, pointer states of an open electronic system are studied. The decoherence effect is taken into account through two different models which are B\"{u}ttiker's virtual probe model and electron-phonon interaction in the polaron picture. The pointer states of the system with different coupling strength are investigated. The pointer states are identified by tracking the eigenstates of the density matrix in real-time evolution. It is found that the pointer states can emerge for arbitrary coupling strength. And the pointer states deform to the eigenstates of the system in the strong coupling limit, which indicates the vanish of quantumness in the strong coupling limit.

The dynamics of chaotic systems are, by definition, exponentially sensitive to initial conditions and may appear rather random. In this work, we explore relations between the chaotic dynamics of an observable and the dynamics of information (entropy) contained in this observable, focussing on a disordered metal coupled to a dissipative, e.g. phononic, bath. The chaotic dynamics is characterised by Lyapunov exponents $\lambda$, the rates of growth of out-of-time order correlators (OTOCs), quantities of the form $\langle[\hat A(t),\hat B(0)]^{2}\rangle\propto\exp(2\lambda t)$, where $\hat A$ and $\hat B$ are the operators of, e.g., the total current of electrons in a metallic quantum dot. We demonstrate that the Lyapunov exponent $\lambda$ matches the rate of decay of information stored in the observable $\langle \hat A(t)\rangle$ after applying a small perturbation with a small classical uncertainty. This relation suggests a way to measure Lyapunov exponents in experiment. We compute both the Lyapunov exponent and the rate of decay of information microscopically in a disordered metal in the presence of a bosonic bath, which may, in particular, represent interactions in the system. For a sufficiently short range of the correlations in the bath, the exponent has the form $\lambda=\lambda_{0}-1/\tau$, where $\lambda_{0}$ is the (temperature-independent) Lyapunov exponent in the absence of the bath and $1/\tau$ is the inelastic scattering rate. Our results demonstrate also the existence of a transition between chaotic and non-chaotic behaviour at $\lambda_{0}=1/\tau$, which may be triggered, e.g., by changing the temperature of the bath., Comment: 18 pages, 9 figures

We present a new embedding scheme for the locally self-consistent method to study disordered electron systems. We test this method in a tight-binding basis and apply it to the single band Anderson model. The local interaction zone is used to efficiently compute the local Green's function of a supercell embeded into a local typical medium. We find a quick convergence as the size of the local interaction zone which reduces the computational costs as expected. This method captures the Anderson localization transition and accurately predicts the critical disorder strength. The present work opens the path towards the development of a typical medium embedding scheme for the $O(N)$ multiple scattering methods., Comment: 7 pages, 5 figures

The magnetic Hartree Fock ground state stability for a two-dimensional interacting electron system with Rashba-type coupling is studied by implementing the standard many body Green's function formalism. The externally applied electrical field $\mathbf{E}$ enters into the Hamiltonian model through a local gauge-type transformation $\sim E_{j}\mathcal{A}_{j}(\mathbf{k})$, with $\mathcal{A}_{j}(\mathbf{k})$ as the spin gauge vector potential. Phase diagrams associated to the average spin polarization, the Fermi energy, electron density and energy band gap at zero temperature are constructed. The magnetic polarization state as a function of $\mathbf{E}$ is obtained by minimizing the Helmholtz energy functional $\mathcal{F}$ with respect to the average $Z$-spin: $\langle\hat{\sigma}_{Z}\rangle$. We have found that the electric field might reverse the magnetic ground state, unlike the characteristic decreasing associated to the linear $\hat{\boldsymbol{\sigma}}\cdot(\mathbf{k\times E})$ spin-momentum-field coupling., Comment: 5 Pages, 6 Figures

We describe, within the framework of quantum electrodynamics, an interaction between a non-resonant hard x-ray pulse and an electronic system in the presence of a temporally periodic laser field driving electron dynamics in this system. We apply Floquet theory to describe the laser-driven electronic system, and then obtain the scattering probability of an arbitrary nonresonant x-ray pulse from such a system employing the density-matrix formalism. We show that the scattering probability can be connected to the time-dependent electron density of the driven electronic system only under certain conditions, in particular, if the bandwidth of the probe x-ray pulse is sufficiently narrow to spectroscopically resolve transitions to different final states. A special focus is laid on application of the theory to laser-driven crystals in a strongly nonperturbative regime. We show how the time-dependent electron density of a crystal can be reconstructed from energy-resolved scattering patterns. This is illustrated by a calculation of a diffraction signal from a driven MgO crystal., Comment: accepted to Phys Rev B

Scanning probe experiments such as scanning tunneling microscopy (STM) and atomic force microscopy (AFM) on strongly correlated electronic systems often reveal complex pattern formation on multiple length scales. By studying the universal scaling in these images, we have shown in several distinct correlated electronic systems that the pattern formation is driven by proximity to a disorder-driven critical point, revealing a unification of the pattern formation in these materials. As an alternative approach to this image classification problem of novel materials, here we report the first investigation of the machine learning method to determine which underlying physical model is driving pattern formation in a system. Using a neural network architecture, we are able to achieve 97% accuracy on classifying configuration images from three models with Ising symmetry. This investigation also demonstrates that machine learning can capture the implicit universal behavior of a physical system. This broadens our understanding of what machine learning can do, and we expect more synergy between machine learning and condensed matter physics in the future., Comment: 5 pages, 4 figures

The thermoelectric (TE) properties of a material are dramatically altered when electron-electron interactions become the dominant scattering mechanism. In the degenerate hydrodynamic regime, the thermal conductivity is reduced and becomes a {\it decreasing} function of the electronic temperature, due to a violation of the Wiedemann-Franz (WF) law. We here show how this peculiar temperature dependence gives rise to new striking TE phenomena. These include an 80-fold increase in TE efficiency compared to the WF regime, dramatic qualitative changes in the steady state temperature profile, and an anomalously large Thomson effect. In graphene, which we pay special attention to here, these effects are further amplified due to a doubling of the thermopower., Comment: 6 pages, 3 figures

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of interesting systems without a high-accuracy quantum description. In this work, we calculate the electronic and structural properties of a graphene-metal system significantly larger than in previous plane-wave calculations with the same accuracy. For this task we use a localised basis set with the \textsc{Conquest} code, both in their primitive, pseudo-atomic orbital form, and using a recent multi-site approach. This multi-site scheme allows us to maintain accuracy while saving computational time and memory requirements, even in our exemplar complex system of graphene grown on Rh(111) with and without intercalated atomic oxygen. This system offers a rich scenario that will serve as a benchmark, demonstrating that highly accurate simulations in cells with over 3000 atoms are feasible with modest computational resources., Comment: 11 pages, 3 figures, submitted to J. Chem. Theor. Comput

The distribution of noncollinear magnetism in an electronic system provides information about the kinetic energy as well as some kinetic energy densities. Two different everywhere-positive kinetic densities related to the Schr\"odinger--Pauli Hamiltonian are considered. For one-electron systems described by a single Pauli spinor, the electron density, spin density and current density completely determines these kinetic energy densities. For many-electron systems, lower bounds on the kinetic energy densities are proved. These results generalize a lower bound due to von Weizs\"acker, which is based on the electron density alone and plays an important role in density functional theory. The results have applications in extensions of density functional theory that incorporate noncollinear spin densities and current densities., Comment: Physical Review A (accepted)

Various novel physical properties have emerged in Dirac electronic systems, especially the topological characters protected by symmetry. Current studies on these systems have been greatly promoted by the intuitive concepts of Berry phase and Berry curvature, which provide precise definitions of the topological orders. In this topical review, transport properties of topological insulator (Bi2Se3), topological Dirac semimetal (Cd3As2) and topological insulator-graphene heterojunction are presented and discussed. Perspectives about transport properties of two-dimensional topological nontrivial systems, including topological edge transport, topological valley transport and topological Weyl semimetals, are provided.

The second-order Matsubara Green's function method (GF2) is a robust temperature dependent quantum chemistry approach, extending beyond the random-phase approximation. However, till now the scope of GF2 applications was quite limited as they require computer resources which rise steeply with system size. In each step of the self-consistent GF2 calculation there are two parts: the estimation of the self-energy from the previous step's Green's function, and updating the Green's function from the self-energy. The first part formally scales as the fifth power of the system size while the second has a much gentler cubic scaling. Here, we develop a stochastic approach to GF2 (sGF2) which reduces the fifth power scaling of the first step to merely quadratic, leaving the overall sGF2 scaling as cubic. We apply the method to linear hydrogen chains containing up to 1000 electrons, showing that the approach is numerically stable, efficient and accurate. The stochastic errors are very small, of the order of 0.1% or less of the correlation energy for large systems, with only a moderate computational effort. The first iteration of GF2 is an MP2 calculation that is done in linear scaling, hence we obtain an extremely fast stochastic MP2 (sMP2) method as a by-product. While here we consider finite systems with large band gaps where at low temperatures effects are negligible, the sGF2 formalism is temperature dependent and general and can be applied to finite or periodic systems with small gaps at finite temperatures., Comment: 9 pages

Wavefunctions for large electron numbers suffer from an exponential growth of the Hilbert space which is required for their description. In fact, as pointed out by W. Kohn, for electron numbers $N > N_0$ where $N_0 \approx 10^3$ they become meaningless (exponential wall problem). Nevertheless, despite of the enormous successes of density functional theory, one would also like to develop electronic structure calculations for large systems based on wavefunctions. This is possible if one defines the latter in Liouville space with a cumulant metric rather than in Hilbert space. The cluster expansion of the free energy of a classical monoatomic gas makes it plausible that cumulants are a proper tool for electronic structure calculations., Comment: 9 pages, 2 figures

Several materials in the regime of strong spin-orbit interaction such as HgTe, the pyrochlore iridate Pr$_2$Ir$_2$O$_7$, and the half-Heusler compound LaPtBi, as well as various systems related to these three prototype materials, are believed to host a quadratic band touching point at the Fermi level. Recently, it has been proposed that such a three-dimensional gapless state is unstable to a Mott-insulating ground state at low temperatures when the number of band touching points $N$ at the Fermi level is smaller than a certain critical number $N_c$. We further substantiate and quantify this scenario by various approaches. Using $\epsilon$ expansion near two spatial dimensions, we show that $N_c = 64/(25 \epsilon^2) + O(1/\epsilon)$ and demonstrate that the instability for $N < N_c$ is towards a nematic ground state that can be understood as if the system were under (dynamically generated) uniaxial strain. We also propose a truncation of the functional renormalization group equations in the dynamical bosonization scheme which we show to agree to one-loop order with the results from $\epsilon$ expansion both near two as well as near four dimensions, and which smoothly interpolates between these two perturbatively accessible limits for general $2

Electrical and electronic systems can be disturbed by radiation-induced effects. In some cases, radiation-induced effects are of a low probability and can be ignored; however, radiation effects must be considered when designing systems that have a high mean time to failure requirement, an impact on protection, and/or higher exposure to radiation. High-energy physics power systems suffer from a combination of these effects: a high mean time to failure is required, failure can impact on protection, and the proximity of systems to accelerators increases the likelihood of radiation-induced events. This paper presents the principal radiation-induced effects, and radiation environments typical to high-energy physics. It outlines a procedure for designing and validating radiation-tolerant systems using commercial off-the-shelf components. The paper ends with a worked example of radiation-tolerant power converter controls that are being developed for the Large Hadron Collider and High Luminosity-Large Hadron Collider at CERN., Comment: 19 pages, contribution to the 2014 CAS - CERN Accelerator School: Power Converters, Baden, Switzerland, 7-14 May 2014

Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized on a grid, combined with competitive numerical performance and great potential for parallelization. These properties constitute a great advantage at the time of implementing and testing new physical models. Based on our experience with the Octopus code, in this article we discuss how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems. Among these applications are approaches to calculate response properties, modeling of photoemission, optimal control of quantum systems, simulation of plasmonic systems, and the exact solution of the Schr\"odinger equation for low-dimensionality systems., Comment: 28 pages, 16 figures

Representations of AC power systems by frequency dependent impedance equivalents is an emerging technique in the dynamic analysis of power systems including power electronic converters. The technique has been applied for decades in DC-power systems, and it was recently adopted to map the impedances in AC systems. Most of the work on AC systems can be categorized in two approaches. One is the analysis of the system in the \textit{dq}-domain, whereas the other applies harmonic linearization in the phase domain through symmetric components. Impedance models based on analytical calculations, numerical simulation and experimental studies have been previously developed and verified in both domains independently. The authors of previous studies discuss the advantages and disadvantages of each domain separately, but neither a rigorous comparison nor an attempt to bridge them has been conducted. The present paper attempts to close this gap by deriving the mathematical formulation that shows the equivalence between the \textit{dq}-domain and the sequence domain impedances. A modified form of the sequence domain impedance matrix is proposed, and with this definition the stability estimates obtained with the Generalized Nyquist Criterion (GNC) become equivalent in both domains. The second contribution of the paper is the definition of a \textit{Mirror Frequency Decoupled} (MFD) system. The analysis of MFD systems is less complex than that of non-MFD systems because the positive and negative sequences are decoupled. This paper shows that if a system is incorrectly assumed to be MFD, this will lead to an erroneous or ambiguous estimation of the equivalent impedance.

We obtain the general conditions for the emergence of odd-frequency superconducting pairing in a two-dimensional (2D) electronic system proximity-coupled to a superconductor, making minimal assumptions about both the 2D system and the superconductor. Using our general results we show that a simple heterostructure formed by a monolayer of a group VI transition metal dichalcogenide, such as molybdenum disulfide, and an s-wave superconductor with Rashba spin-orbit coupling will exhibit odd-frequency superconducting pairing. Furthermore, we show that in such a heterostructure the odd-frequency pairing amplitude will be proportional to the product of the Rashba spin-orbit coupling in the substrate and the spin-orbit coupling in the dichalcogenide layer., Comment: 4 pages, 1 figure, published version

Inside the metals, semiconductors, and magnets of our everyday experience, electrons are uniformly distributed throughout the material. By contrast, electrons often form clumpy patterns inside of strongly correlated electronic systems (SCES) such as colossal magnetoresistance materials and high temperature superconductors. In copper-oxide based high temperature superconductors, scanning tunneling microscopy (STM) has detected an electron nematic on the surface of the material, in which the electrons form nanoscale structures which break the rotational symmetry of the host crystal. These structures may hold the key to unlocking the mystery of high temperature superconductivity in these materials, but only if the nematic also exists throughout the entire bulk of the material. Using newly developed methods for decoding these surface structures, we find that the nematic indeed persists throughout the bulk of the material. We furthermore find that the intricate pattern formation is set by a delicate balance among disorder, interactions, and material anisotropy, leading to a fractal nature of the cluster pattern. The methods we have developed can be extended to many other surface probes and materials, enabling surface probes to determine whether surface structures are confined only to the surface, or whether they extend throughout the material., Comment: 6 pages, 3 figures, 1 table

We use the recently developed typical medium dynamical cluster (TMDCA) approach~[Ekuma \etal,~\textit{Phys. Rev. B \textbf{89}, 081107 (2014)}] to perform a detailed study of the Anderson localization transition in three dimensions for the Box, Gaussian, Lorentzian, and Binary disorder distributions, and benchmark them with exact numerical results. Utilizing the nonlocal hybridization function and the momentum resolved typical spectra to characterize the localization transition in three dimensions, we demonstrate the importance of both spatial correlations and a typical environment for the proper characterization of the localization transition in all the disorder distributions studied. As a function of increasing cluster size, the TMDCA systematically recovers the re-entrance behavior of the mobility edge for disorder distributions with finite variance, obtaining the correct critical disorder strengths, and shows that the order parameter critical exponent for the Anderson localization transition is universal. The TMDCA is computationally efficient, requiring only a small cluster to obtain qualitative and quantitative data in good agreement with numerical exact results at a fraction of the computational cost. Our results demonstrate that the TMDCA provides a consistent and systematic description of the Anderson localization transition., Comment: 20 Pages, 19 Figures, 3 Tables

We study a two terminal electronic conductance through an AB$_2$ ring which is an example of the family of itinerant geometrically frustrated electronic systems. These systems are characterized by the existence of localized states with nodes in the probability density. We show that such states lead to distinct features in the conductance. For zero magnetic flux, the localized states act as a filter of the zero frequency conductance peak, if the contact sites have hopping probability to sites which are not nodes of the localized states. For finite flux, and in a chosen orthonormal basis, the localized states have extensions ranging from two unit cells to the complete ring, except for very particular values of magnetic flux. The conductance exhibits a zero frequency peak with a dip which is a distinct fingerprint of the variable extension of these localized states., Comment: 10 pages, 9 figures

Topological phase transitions in condensed matters accompany emerging singularities of the electronic wave function, often manifested by gap-closing points in the momentum space. In conventional topological insulators in three dimensions (3D), the low energy theory near the gap-closing point can be described by relativistic Dirac fermions coupled to the long range Coulomb interaction, hence the quantum critical point of topological phase transitions provides a promising platform to test the novel predictions of quantum electrodynamics. Here we show that a new class of quantum critical phenomena emanates in topological materials breaking either the inversion symmetry or the time-reversal symmetry. At the quantum critical point, the theory is described by the emerging low energy fermions, dubbed the anisotropic Weyl fermions, which show both the relativistic and Newtonian dynamics simultaneously. The interplay between the anisotropic dispersion and the Coulomb interaction brings about a new screening phenomena distinct from the conventional Thomas-Fermi screening in metals and logarithmic screening in Dirac fermions., Comment: 23 pages, 3 figures, 1 table

Rectification of electron wave-packets propagating along a quasi-one dimensional chain is commonly achieved via the simultaneous action of nonlinearity and longitudinal asymmetry, both confined to a limited portion of the chain termed wave diode. However, it is conceivable that, in the presence of an external magnetic field, spatial asymmetry perpendicular to the direction of propagation suffices to ensure rectification. This is the case of a nonlinear ring-shaped lattice with different upper and lower halves (diode), which is attached to two elastic chains (leads). The resulting device is mirror symmetric with respect to the ring vertical axis, but mirror asymmetric with respect to the chain direction. Wave propagation along the two diode paths can be modeled for simplicity by a discrete Schr\"odinger equation with cubic nonlinearities. Numerical simulations demonstrate that, thanks to the Aharonov-Bohm effect, such a diode can be operated by tuning the magnetic flux across the ring., Comment: 4 figures, accepted by Scientific Reports, in press

Recently two interesting candidate quantum phases --- the chiral spin density wave state featuring anomalous quantum Hall effect and the d+id superconductor --- were proposed for the Hubbard model on the honeycomb lattice at 1/4 doping. Using a combination of exact diagonalization, density matrix renormalization group, the variational Monte Carlo method and quantum field theories, we study the quantum phase diagrams of both the Hubbard model and t-J model on the honeycomb lattice at 1/4-doping. The main advantage of our approach is the use of symmetry quantum numbers of ground state wavefunctions on finite size systems (up to 32 sites) to sharply distinguish different quantum phases. Our results show that for $1\lesssim U/t< 40$ in the Hubbard model and for $0.1< J/t<0.80(2)$ in the t-J model, the quantum ground state is either a chiral spin density wave state or a spin-charge-Chern liquid, but not a d+id superconductor. However, in the t-J model, upon increasing $J$ the system goes through a first-order phase transition at $J/t=0.80(2)$ into the d+id superconductor. Here the spin-charge-Chern liquid state is a new type of topologically ordered quantum phase with Abelian anyons and fractionalized excitations. Experimental signatures of these quantum phases, such as tunneling conductance, are calculated. These results are discussed in the context of 1/4-doped graphene systems and other correlated electronic materials on the honeycomb lattice., Comment: Some parts of text revised for clarity of presentation

We solve the sign problem in a particle-hole symmetric spin-polarized fermion model on bipartite lattices using the idea of fermion bags. The solution can be extended to a class of models at half filling but without particle-hole symmetry. Attractive Hubbard models with an odd number of fermion species can also be solved. The new solutions should allow us to study quantum phase transitions that have remained unexplored so far due to sign problems., Comment: 5 pages, 2 figures