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A quantum description is given of nanoskyrmions in 2D textures with localised spins and itinerant electrons, isolated or coupled to leads, in or out of equilibrium. The spin-electron exchange is treated at the mean-field level, while Tensor Networks and exact diagonalization or nonequilibrium Green's functions are used for localised spins and itinerant electrons. We motivate our scheme via exact benchmarks, then show by several examples that itinerant electrons distinctly affect the properties of quantum nanoskyrmions. Finally, we mention lines of future work and improvement of the approach.

We show that resonant absorption of smooth laser fields can yield Mollow-like triplet patterns. General conditions for such triplets are derived and illustrated with a super-Gaussian pulse sequence. Gaussian pulses can not exhibit triplets, super-Gaussian pulses can form triplets depending on the pulse area and flat-top pulses can produce absorption triplets after one Rabi cycle. Our results are compared side-by-side with resonance fluorescence to emphasize similarities and differences between these unlike observables. In the high-intensity limit, we show that the central absorption peak is asymmetric, which we attribute to non-linear photoionization, beyond two-level atomic physics., Comment: Article: 4 pages, 3 figures. Supplemental material: 6 pages, 5 figures

Within a cavity quantum electrodynamics description, we characterize the fluorescent spectrum from ultracold bosons atoms, in the second harmonic generation (SHG) and resonant cases. Two situations are considered: i) bosons loaded into an optical lattice and ii) in a trapped two-component dilute Bose-Einstein Condensate (BEC), in the regime where the Bogoliubov approximation is often employed. Atom and photon degrees of freedom are treated on equal footing within an exact time-dependent configuration interaction scheme, and cavity leakage is included by including classical oscillator baths. For optical lattices, we consider few bosons in short chains, described via the Bose-Hubbard model with two levels per site, and we find that the spectral response grows on increasing the number of atoms at weak interactions, but diminishes at high interactions (if the number of chain sites does not exceed the number of atoms), and is shifted to lower frequency. In the BEC regime, the spectra display at noticeable extent a scaling behavior with the number of particles and a suitable rescaling of the BEC-cavity and inter-particle interactions, whilst the SHG spectrum redshifts at large atom-atom correlations. Overall, our results provide some general trends for the fluorescence from ultracold bosons in optical cavities, which can be of reference to experimental studies and further theoretical work.

Due to their conceptual appeal and computational convenience, two-level systems (TLS) and their generalisations are often used to investigate nonlinear behavior in quantum optics, and to assess the applicability of theoretical methods. Here the focus is on second harmonic generation (SHG) and, as system of interest, on the Dicke model, which consists of several TLSs inside an optical cavity. The main aspect addressed is the scope of non-equilibrium Green's function (NEGF) to describe the effect of disorder and electron-electron (e-e) interactions on the SHG signal. For benchmarking purposes, exact diagonalization (ED) results are also presented and discussed. SHG spectra obtained with NEGF and ED are found to be in very good mutual agreement in most situations. Furthermore, inhomogeneity in the TLS and e-e interactions reduce the strength of SHG, and the reduction is stronger with inhomogeneity than with interactions. This trend is consistently noted across different (small to large) system sizes. Finally, a modified NEGF approach is proposed to account for cavity leakage, where the quantum photon fields are coupled to a bath of classical oscillators. As to be expected, within this mixed quantum-classical scheme a decrease in the intensity of the fluorescent spectra takes place depending on the entity of cavity leakage.

Magnetic skyrmions hold great promise for realizing compact and stable memory devices that can be manipulated at very low energy costs via electronic current densities. In this work, we extend a recently introduced method to describe classical skyrmion textures coupled to dynamical itinerant electrons. In this scheme, the electron dynamics is described via nonequilibrium Green's functions (NEGF) within the generalized Kadanoff-Baym ansatz, and the classical spins are treated via the Landau-Lifshitz-Gilbert equation. The framework is here extended to open systems, by the introduction of a non-interacting approximation to the collision integral of NEGF. This, in turn, allows us to perform computations of the real-time response of skyrmions to electronic currents in large quantum systems coupled to electronic reservoirs, which exhibit a linear scaling in the number of time steps. We use this approach to investigate how electronic spin currents and dilute spin disorder affects skyrmion transport and the skyrmion Hall drift. Our results show that the skyrmion dynamics is sensitive to the specific form of spin disorder, such that different disorder configurations leads to qualitatively different skyrmion trajectories for the same applied bias. This sensitivity arises from the local spin dynamics around the magnetic impurities, a feature that is expected not to be well captured by phenomenological or spin-only descriptions. At the same time, our findings illustrate the potential of engineering microscopic impurity patterns to steer skyrmion trajectories., Comment: 15 pages and 4 figures. Supplementary: 2 pages and no figures

The exchange-correlation potential formalism previously introduced and applied to the one-dimensional Hubbard model has been extended to spin systems and applied to the case of the one-dimensional antiferromagnetic spin$-\frac{1}{2}$ Heisenberg model. Within the spin exchange-correlation potential formulation, a new sum rule for spin-systems is derived. The exchange-correlation potential for the Heisenberg model is extrapolated from exact diagonalization results of small antiferromagnetic Heisenberg clusters. This procedure is also employed to revisit and computationally improve the previous investigation of the exchange-correlation potential of the half-filled Hubbard model, which was based on the exchange-correlation potential of the dimer. Numerical comparisons with exact benchmark calculations for both the Heisenberg and the Hubbard models indicate that, starting from the exchange-correlation potential of a finite cluster, the extrapolation procedure yields a one-particle spectral function with favorable accuracy at a relatively low computational cost. In addition, a comparison between the ground state energies for the one-dimensional Hubbard and Heisenberg models displays how the well known similarity in behavior of the two models at large interactions manifests within the exchange-correlation potential formalism., Comment: 17 pages, 9 figures

We introduce a model description of a diatomic molecule in an optical cavity, with pump and fluorescent fields, and electron and nuclear motion are treated on equal footing and exactly. The model accounts for several optical response temporal scenarios: a Mollow spectrum hindered by electron correlations, a competition of harmonic generation and molecular dissociation, a dependence of fluorescence on photon pumping rate and dissipation. It is thus a general and flexible template for insight into experiments where quantum photon confinement, leakage, nuclear motion and electronic correlations are at interplay.

We report the discovery of a novel skyrmion phase in the multiferroic insulator Cu2OSeO3 for magnetic fields below the equilibrium skyrmion pocket. This phase can be accessed by exciting the sample out of equilibrium with near-infrared (NIR) femtosecond laser pulses but can not be reached by any conventional field cooling protocol. From the strong wavelength dependence of the photocreation process and via spin dynamics simulations, we identify the magnetoelastic effect as the most likely photocreation mechanism. This effect results in a transient modification of the magnetic interaction extending the equilibrium skyrmion pocket to lower magnetic fields. Once created, the skyrmions rearrange and remain stable over a long time, reaching minutes. The presented results are relevant for designing high-efficiency non-volatile data storage based on magnetic skyrmions., Comment: 11 pages, 5 figures

A deeper understanding of the differences between quantum and classical dynamics promises great potential for emerging technologies. Nevertheless, some aspects remain poorly understood, particularly concerning the role of quantum coherence in open quantum systems. On the one hand, coherence leads to entanglement and even nonlocality. On the other, it may lead to a suppression of fluctuations, causing violations of thermo-kinetic uncertainty relations (TUR and KUR) that are valid for classical processes. These represent two different manifestations of coherence, one depending only on the state of the system (static) and one depending on two-time correlation functions (dynamical). Here we employ these manifestations of coherence to determine when mesoscopic quantum transport can be captured by a classical model based on stochastic jumps, and when such a model breaks down, implying nonclassical behavior. To this end, we focus on a minimal model of a double quantum dot coupled to two thermal reservoirs. In this system, quantum tunneling induces Rabi oscillations and results in both entanglement and nonlocality, as well as TUR and KUR violations. These effects, which describe the breakdown of a classical description, are accompanied by a peak in coherence. Our results provide guiding principles for the design of out-of-equilibrium devices that exhibit nonclassical behavior.

The magnon Hedin's equations are derived via the Schwinger functional derivative technique, and the resulting self-consistent Green's function method is used to calculate ground state spin patterns and magnetic structure factors for 2-dimensional magnetic systems with frustrated spin-1/2 Heisenberg exchange coupling. Compared to random-phase approximation treatments, the inclusion of a self-energy correction improves the accuracy in the case of scalar product interactions, as shown by comparisons between our method and exact benchmarks in homogeneous and inhomogeneous finite systems. We also find that for cross-product interactions (e.g. antisymmetric exchange), the method does not perform equally well, and an inclusion of higher corrections is in order. Aside from indications for future work, our results clearly indicate that the Green's function method in the form proposed here already shows potential advantages in the description of systems with a large number of atoms as well as long-range interactions., Comment: 10 pages, 6 figures

We propose a microscopic mechanism for ultrafast skyrmion photo-excitation via a two-orbital electronic model. In the strong correlation limit the $d$-electrons are described by an effective spin Hamiltonian, coupled to itinerant $s$-electrons via $s-d$ exchange. Laser-exciting the system by a direct coupling to the electric charge leads to skyrmion nucleation on a 100 fs timescale. The coupling between photo-induced electronic currents and magnetic moments, mediated via Rashba spin-orbit interactions, is identified as the microscopic mechanism behind the ultrafast optical skyrmion excitation., Comment: 11 pages, 3 figures

We study the time-resolved fluorescence spectrum in two-level systems interacting with an incident coherent field, both in the weak and intermediate coupling regimes. For a single two-level system in the intermediate coupling case, as time flows, the spectrum develops distinct features, that are not captured by a semi-classical treatment of the incident field. Specifically, for a field on resonance with the atomic transition energy, the usual Mollow spectrum is replaced by a four peak structure, and for a frequency that is half of the atomic transition energy, the time-dependent spectrum develops a second harmonic peak with a superimposed Mollow triplet. In the long-time limit, our description recovers results previously found in the literature. After analyzing why a different behavior is observed in the quantum and classical dynamics, the reason for the occurrence of a second harmonic signal in a two-level system is explained via a symmetry analysis of the total (electron and photon) system, and in terms of a three level system operating in limiting regimes. We find an increased second harmonic signal in an array of two-level systems, suggesting a superradiance-like enhancement for multiple two-level systems in cavity setups. Finally, initial explorative results are presented for two-level model atoms entering and exiting a cavity, which hint at an interesting interplay between cavity-photon screening and atomic dynamics effects., Comment: 19 pages, 11 figures. To be published in Phys. Rev. A

We demonstrate the control of multiphoton electron excitations in InAs nanowires (NWs) by altering the crystal structure and the light polarization. Using few-cycle, near-infrared laser pulses from an optical parametric chirped-pulse amplification system, we induce multiphoton electron excitations in InAs nanowires with controlled wurtzite (WZ) and zincblende (ZB) segments. With a photoemission electron microscope, we show that we can selectively induce multiphoton electron emission from WZ or ZB segments of the same wire by varying the light polarization. Developing \textit{ab-initio GW} calculations of 1st to 3rd order multiphoton excitations and using finite-difference time-domain simulations, we explain the experimental findings: While the electric-field enhancement due to the semiconductor/vacuum interface has a similar effect for all NW segments, the 2nd and 3rd order multiphoton transitions in the band structure of WZ InAs are highly anisotropic, in contrast to ZB InAs. As the crystal phase of NWs can be precisely and reliably tailored, our findings opens up for new semiconductor optoelectronics with controllable nanoscale emission of electrons through vacuum or dielectric barriers., Comment: 6 figures, 27 pages (including cover picture)

Magnetic skyrmions, topologically protected vortex-like configurations in spin textures, are of wide conceptual and practical appeal for quantum information technologies, notably in relation to the making of so-called race-track memory devices. Skyrmions can be created, steered and destroyed with magnetic fields and/or (spin) currents. Here we focus on the latter mechanism, analyzed via a microscopic treatment of the skyrmion-current interaction. The system we consider is an isolated skyrmion in a square-lattice cluster, interacting with electrons spins in a current-carrying quantum wire. For the theoretical description, we employ a quantum formulation of spin-dependent currents via nonequilibrium Green's functions (NEGF) within the generalized Kadanoff-Baym ansatz (GKBA). This is combined with a treatment of skyrmions based on classical localized spins, with the skyrmion motion described via Ehrenfest dynamics. With our mixed quantum-classical scheme, we assess how time-dependent currents can affect the skyrmion dynamics, and how this in turn depends on electron-electron and spin-orbit interactions in the wire. Our study shows the usefulness of a quantum-classical treatment of skyrmion steering via currents, as a way for example to validate/extract an effective, classical-only, description of skyrmion dynamics from a microscopic quantum modeling of the skyrmion-current interaction., Comment: 10 pages, 8 figures, contribution to the proceedings of "Progress in Nonequilibrium Green's Functions VII"

We reconsider the Generalized Kadanoff--Baym Ansatz (GKBA) approximation for non-equilibrium Green's functions and extend it to self-consistently define an equilibrium correlated (within GKBA) state in closed systems. The advantage of the proposed prescription is to avoid the preparation of the initial equilibrium correlated state via adiabatic switching-on of the correlations. A simple model system, namely a Hubbard-dimer, is used to illustrate aspects of the computational implementation and performance of the new scheme., Comment: 9 pages, 2 figures, contribution to the volume "Non-equilibrium dynamics," proceedings of the FQMT'17 conference, to appear in EPJST

A tenet of time-resolved spectroscopy is -faster laser pulses for shorter timescales- . Here we suggest turning this paradigm around, and slow down the system dynamics via repeated measurements, to do spectroscopy on longer timescales. This is the principle of the quantum Zeno effect. We exemplify our approach with the Auger process, and find that repeated measurements increase the core-hole lifetime, redistribute the kinetic energy of Auger electrons, and alter entanglement formation. We further provide an explicit experimental protocol for atomic Li, to make our proposal concrete., Comment: 5 pages, 4 figures, supplemental material provided

We present a theory of molecular motors based on the Ehrenfest dynamics for the nuclear coordinates and the adiabatic limit of the Kadanoff-Baym equations for the current-induced forces. Electron-electron interactions can be systematically included through many-body perturbation theory, making the nonequilibrium Green's functions formulation suitable for first-principles treatments of realistic junctions. The method is benchmarked against simulations via real-time Kadanoff-Baym equations, finding an excellent agreement. Results on a paradigmatic model of molecular motor show that correlations can change dramatically the physical scenario by, e.g. introducing a sizable damping in the self-sustained van der Pol oscillations., Comment: 7 pages , 3 figs + Suppl. Information

Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of non-equilibrium systems with disorder and interactions. Our results show that interactions smoothen the effective disorder landscape, but do not necessarily increase the current, due to the competition of disorder screening and effective bias. This puts forward DFT as a diagnostic tool to understand disorder screening in a wide class of interacting disordered systems., Comment: 7 pages, 5 figures

Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state reverse-engineering procedure, the effective potential and bias which reproduce such densities and currents in a non-interacting system have been determined. The role of the effective bias is characterised with the aid of the so-called exchange-correlation bias, recently introduced in a steady-state density-functional-theory formulation for partitioned systems. We find that the effective bias (or, equivalently, the exchange-correlation bias) depends strongly on the interaction strength and the length of the central (chain) region. Moreover, it is rather sensitive to the level of many-body approximation used. Our study shows the importance of the effective/exchange-correlation bias out of equilibrium, thereby offering hints on how to improve the description of density-functional-theory based approaches to quantum transport.

In this work we include electron-electron interaction beyond Hartree-Fock level in our non-equilibrium Green's function approach by a crude form of GW through the Single Plasmon Pole Approximation. This is achieved by treating all conduction band electrons as a single effective band screening the Coulomb potential. We describe the corresponding self-energies in this scheme for a multi-subband system. In order to apply the formalism to heterostructures we discuss the screening and plasmon dispersion in both 2D and 3D systems. Results are shown for a four well quantum cascade laser with different doping concentration where comparisons to experimental findings can be made., Comment: 11 pages, 3 figures, proceeding of the PNGF6 workshop in Lund, Sweden 2015

We introduce a model description of femtosecond laser induced desorption at surfaces. The substrate part of the system is taken into account as a (possibly semi-infinite) linear chain. Here, being especially interested in the early stages of dissociation, we consider a finite-size implementation of the model (i.e., a finite substrate), for which an exact numerical solution is possible. By time-evolving the many-body wave function, and also using results from a time-dependent density functional theory description for electron-nuclear systems, we analyze the competition between several surface-response mechanisms and electronic correlations in the transient and longer time dynamics under the influence of dipole-coupled fields. Our model allows us to explore how coherent multiple-pulse protocols can impact desorption in a variety of prototypical experiments., Comment: replaces a shorter version

We investigate electron transport in disordered Hubbard chains contacted to macroscopic leads, via the non-equilibrium Green's functions technique. We observe a cross-over of currents and conductances at finite bias which depends on the relative strength of disorder and interactions. The finite-size scaling of the conductance is highly dependent on the interaction strength, and exponential attenuation is not always seen. We provide a proof that the Coherent Potential Approximation, a widely used method for treating disorder averages, fulfils particle conservation at finite bias with or without electron correlations. Finally, our results hint that the observed trends in conductance due to interactions and disorder also appear as signatures in the single-site entanglement entropy., Comment: 5 pages, 4 figures

The force exerted by the electrons on the nuclei of a current-carrying molecular junction can be manipulated to engineer nanoscale mechanical systems. In the adiabatic regime a peculiarity of these forces is negative friction, responsible for Van der Pol oscillations of the nuclear coordinates. In this work we study the robustness of the Van der Pol oscillations against high-frequency bias and gate voltage. For this purpose we go beyond the adiabatic approximation and perform full Ehrenfest dynamics simulations. The numerical scheme implements a mixed quantum-classical algorithm for open systems and is capable to deal with arbitrary time-dependent driving fields. We find that the Van der Pol oscillations are extremely stable. The nonadiabatic electron dynamics distorts the trajectory in the momentum-coordinate phase space but preserves the limit cycles in an average sense. We further show that high-frequency fields change both the oscillation amplitudes and the average nuclear positions. By switching the fields off at different times one obtains cycles of different amplitudes which attain the limit cycle only after considerably long times., Comment: 12 pages, 7 figures

Two aspects of TDDFT, the linear response approach and the adiabatic local density approximation, are examined from the perspective of lattice models. To this end, we review the DFT formulations on the lattice and give a concise presentation of the time-dependent Kadanoff-Baym equations, used to asses the limitations of the adiabatic approximation in TDDFT. We present results for the density response function of the 3D homogeneous Hubbard model, and point out a drawback of the linear response scheme based on the linearized Sham-Schl\"uter equation. We then suggest a prescription on how to amend it. Finally, we analyze the time evolution of the density in a small cubic cluster, and compare exact, adiabatic-TDDFT and Kadanoff-Baym-Equations densities. Our results show that non-perturbative (in the interaction) adiabatic potentials can perform quite well for slow perturbations but that, for faster external fields, memory effects, as already present in simple many-body approximations, are clearly required., Comment: 15 pages, submitted to Chemical Physics

We introduce a new class of exchange-correlation potentials for a static and time-dependent Density Functional Theory of strongly correlated systems in 3D. The potentials are obtained via Dynamical Mean Field Theory and, for strong enough interactions, exhibit a discontinuity at half filling density, a signature of the Mott transition. For time-dependent perturbations, the dynamics is described in the adiabatic local density approximation. Results from the new scheme compare very favorably to exact ones in clusters. As an application, we study Bloch oscillations in the 3D Hubbard model., Comment: 4 pages, 3 figures

We study the non-equilibrium dynamics of small, strongly correlated clusters, described by a Hubbard Hamiltonian, by propagating in time the Kadanoff-Baym equations within the Hartree-Fock, 2nd Born, GW and T-matrix approximations. We compare the results to exact numerical solutions. We find that the T-matrix is overall superior to the other approximations, and is in good agreement with the exact results in the low-density regime. In the long time limit, the many-body approximations attain an unphysical steady state which we attribute to the implicit inclusion of infinite order diagrams in a few-body system., Comment: 4 pages, 4 figures

The time evolution of the out-of-equilibrium Mott insulator is investigated numerically through calculations of space-time resolved density and entropy profiles resulting from the release of a gas of ultracold fermionic atoms from an optical trap. For adiabatic, moderate and sudden switching-off of the trapping potential, the out-of-equilibrium dynamics of the Mott insulator is found to differ profoundly from that of the band insulator and the metallic phase, displaying a self-induced stability that is robust within a wide range of densities, system sizes and interaction strengths. The connection between the entanglement entropy and changes of phase, known for equilibrium situations, is found to extend to the out-of-equilibrium regime. Finally, the relation between the system's long time behavior and the thermalization limit is analyzed., Comment: 5 color figures

We increase the efficiency of a recently proposed time integration scheme for time dependent quantum transport by using the Lanczos method for time evolution. We illustrate our modified scheme in terms of a simple one dimensional model. Our results show that the Lanczos-adapted scheme gives a large increase in numerical efficiency, and is an advantageous route for numerical time integration in ab-initio treatment of open boundary quantum transport phenomena., Comment: 11 pages, 1 figure

We illustrate the scope of Time Dependent Density Functional Theory (TDDFT) for strongly correlated (lattice) models out of equilibrium. Using the exact many body time evolution, we reverse engineer the exact exchange correlation (xc) potential $v_{xc}$ for small Hubbard chains exposed to time-dependent fields. We introduce an adiabatic local density approximation (ALDA) to $v_{xc}$ for the 1D Hubbard model and compare it to exact results, to gain insight about approximate xc potentials. Finally, we provide some remarks on the v-representability for the 1D Hubbard model., Comment: 4 pages 3 figures

We investigate the two-particle spin entanglement in magnetic nanoclusters described by the periodic Anderson model. An entanglement phase diagram is obtained, providing a novel perspective on a central property of magnetic nanoclusters, namely the temperature dependent competition between local Kondo screening and nonlocal Ruderman-Kittel-Kasuya-Yoshida spin ordering. We find that multiparticle entangled states are present for finite magnetic field as well as in the mixed valence regime and away from half filling. Our results emphasize the role of charge fluctuations., Comment: 5 pages, 3 figures

An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results provide the first example of current-induced molecular desorption as obtained from a full time-dependent approach and suggest the use of ac biases as a way to tailor electromigration. They also show the importance of non-adiabatic effects for ultrafast phenomena in nanodevices., Comment: 5 pages, 3 figures

We review the Cini-Sawatzky approach to the line shape analysis of Auger CVV transitions, in its basic and original formulation. Then, several extensions of the theory are reviewed, namely the inclusion spin-orbit coupling, dynamical/plasmon screening, overlap effects, off-site interactions, the treatment of disorder and the formulation for partially filled bands. We conclude by highlighting what we consider to be future directions in the field., Comment: 15 pages, 7 figures, to appear in J. Electron Spectroscopy and Rel. Phen