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We present the first analytic-derivative-based formulation of vibrational circular dichroism (VCD) atomic axial tensors for second-order Moller-Plesset (MP2) perturbation theory. We compare our implementation to our recently reported finite-difference approach and find close agreement, thus validating the new formulation. The new approach is dramatically less computationally expensive than the numerical-derivative method with an overall computational scaling of $O(N^6)$. In addition, we report the first fully analytic VCD spectrum for (S)-methyloxirane at the MP2 level of theory., Comment: 23 pages, 3 tables, 2 figures

Monopoles are generally expected in Grand Unified Theories (GUTs) where they can catalyze baryon decay at an unsuppressed rate by the Callan-Rubakov effect. For the first time, we show this catalysis effect can generate the observed baryon asymmetry at GeV scale temperatures. We study the minimal SU(5) GUT model and demonstrate that monopoles-fermion scattering with a $CP$-violating $\theta$-term leads to realistic baryogenesis even when $\theta\lesssim 10^{-10}$ is below the neutron EDM bound, potentially detectable in the future measurements. Our calculation also shows that to generate the observed baryon asymmetry, the abundance of the monopoles is below the current experiential bounds., Comment: 5 pages, 1 figure

We revisit the problem of a charged particle scattering off of an Aharonov-Bohm cosmic string. A classic computation gave an infinite total scattering cross section, leading to a Callan-Rubakov-like enhancement which can have important implications on baryon number asymmetry in the early universe. However, unlike the Callan-Rubakov effect, the Aharonov-Bohm interaction is topological and thus it is surprising that it leads to such a dramatic dynamical effect for single particle scattering. We reexamine this old problem through the modern lens of generalized global symmetries by embedding Aharanov-Bohm strings in a discrete gauge theory. We show that the scattering cross section is suppressed by the core size and there is thus no Callan-Rubakov-like enhancement., Comment: 5 pages

This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and sustain a database that allows findability, accessibility, interoperability, and reusability of molecular dynamics simulation data. Such a development would democratize the field and significantly improve the impact of MD simulations on life science research. This will transform our working paradigm, pushing the field to a new frontier. We invite you to support our initiative at the MDDB community (https://mddbr.eu/community/)

In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples method. We demonstrate the validity of our derivation and implementation using specific applications of frequency-dependent properties. Terms with triples are calculated and added to the existing CCSD equations, giving the method a nominal $\textit{O}(N^{7})$ scaling. We also use a graphics processing unit (GPU) accelerated implementation to reduce the computational cost, which we find can speed up the calculation by up to a factor of 17 for test cases of water clusters. In addition, we compare the impact of using single-precision arithmetic compared to conventional double-precision arithmetic. We find no significant difference in polarizabilities and optical-rotation tensor results, but a somewhat larger error for first hyperpolarizabilities. Compared to linear response (LR) CC3 results, the percentage errors of RT-CC3 polarizabilities and RT-CC3 first hyperpolarizabilities are under 0.1% and 1%, respectively, for a water-molecule test case in a double-zeta basis set. Furthermore, we compare the dynamic polarizabilities obtained using RT-CC3, RT-CCSD, and time-dependent nonorthogonal orbital-optimized coupled cluster doubles (TDNOCCD), in order to examine the performance of RT-CC3 and the orbital-optimization effect using a set of ten-electron systems., Comment: 55 pages, 5 figures, 10 tables

We present the first single-reference calculations of the atomic axial tensors (AATs) using wave-function-based methods including dynamic electron correlation effects using second-order M{\o}ller-Plesset perturbation theory (MP2) and configuration interaction doubles (CID). Our implementation involves computing the overlap of numerical derivatives of the correlated wave functions with respect to both nuclear displacement coordinates and the external magnetic field. Out test set included three small molecules, including the axially chiral hydrogen molecule dimer and (P)-hydrogen peroxide, and the achiral H2O. For our molecular test set, we observed deviations of the AATs for MP2 and CID from that of the Hartree-Fock (HF) method upwards of 49%, varying with the choice of basis set. For (P)-hydrogen peroxide, electron correlation effects on the VCD rotatory strengths and corresponding spectra were particularly significant, with maximum deviations of the rotatory strengths of 62% and 49% for MP2 and CID, respectively, using our largest basis set. The inclusion of dynamic electron correlation to the computation of the AATs can have a significant impact on the resulting rotatory strengths and VCD spectra.

In this note, we will characterize constraints on the possible IR phases of a given QFT by anomalies in the space of coupling constants. We will give conditions under which a coupling constant anomaly cannot be matched by a continuous family of symmetry preserving gapped phases, in which case the theory is either gapless, or exhibits spontaneous symmetry breaking or a phase transition. We additionally demonstrate examples of theories with coupling constant anomalies which can be matched by a family of symmetry preserving gapped phases without a phase transition and comment on the interpretation of our results for the spontaneous breaking of "$(-1)$-form global symmetries.", Comment: 4 pages

Symmetry is a powerful tool for studying dynamics in QFT: it provides selection rules, constrains RG flows, and often simplifies analysis. Currently, our understanding is that the most general form of symmetry is described by categorical symmetries which can be realized via Symmetry TQFTs or ``SymTFTs." In this paper, we show how the framework of the SymTFT, which is understood for discrete symmetries (i.e. finite categorical symmetries), can be generalized to continuous symmetries. In addition to demonstrating how $U(1)$ global symmetries can be incorporated into the paradigm of the SymTFT, we apply our formalism to study cubic $U(1)$ anomalies in $4d$ QFTs, describe the $\mathbb{Q}/\mathbb{Z}$ non-invertible chiral symmetry in $4d$ theories, and conjecture the SymTFT for general continuous $G^{(0)}$ global symmetries., Comment: 36 pages, 5 figures

We consider 't Hooft anomalies of four-dimensional gauge theories whose fermion matter content admits $Spin_G(4)$ generalized spin structure, with $G$ either gauged or a global symmetry. We discuss methods to directly compute $w_2\cup w_3$ 't Hooft anomalies involving Stiefel-Whitney classes of gauge and flavor symmetry bundles that such theories can have on non-spin manifolds, e.g. $M_4=\mathbb{CP}^2$. Such anomalies have been discussed for $SU(2)$ gauge theory with adjoint fermions, where they were shown to give an effect that was originally found in the Donaldson-Witten topological twist of ${\cal N}=2$ SYM theory. We directly compute these anomalies for a variety of theories, including general $G$ gauge theories with adjoint fermions, $SU(2)$ gauge theory with fermions in general representations, and $Spin(N)$ gauge theories with fundamental matter. We discuss aspects of matching these and other 't Hooft anomalies in the IR phase where global symmetries are spontaneously broken, in particular for general $G_{\rm gauge}$ theory with $N_f$ adjoint Weyl fermions. For example, in the case of $N_f=2$ we discuss anomaly matching in the IR phase consisting of $h^\vee _{G_{\rm gauge}}$ copies of a $\mathbb{CP}^1$ non-linear sigma model, including for the $w_2w_3$ anomalies when formulated with $Spin_{SU(2)_{\rm global}}(4)$ structure., Comment: 48 pages plus Appendix

Anomalous symmetries are known to strongly constrain the possible IR behavior along any renormalization group (RG) flow. Recently, the extension of the notion of symmetry in QFT has provided new types of anomalies with a corresponding new class of constraints on RG flows. In this paper, we derive the constraints imposed on RG flows from anomalies that can only be activated in the presence of specific background fluxes even though they do not necessarily correspond to a symmetry. We show that such anomalies can only be matched by gapped theories that exhibit either spontaneous symmetry breaking or symmetry fractionalization. In addition, we exhibit previously unstudied examples of these flux background anomalies that arise in $4d$ QCD and $4d$ SUSY QCD., Comment: 17 pages

In this paper we study the scattering of massive fermions off of smooth, spherically symmetric monopoles in $4d$ $SU(2)$ gauge theory. We propose a complete physical picture of the monopole-fermion interaction which encompasses all angular momentum modes. We show that as an in-going fermion scatters off a monopole, it excites trapped $W$-bosons in the monopole core by a version of the Witten effect so that the monopole can accrue charge and transform into a dyon at parametrically low energies. The imparted electric charge is then protected from decay by an emergent $\mathbb{Z}_N$ generalized global symmetry, creating a stable dyon. At sufficiently low energies, the scattered fermion can be trapped by the dyon's electrostatic potential, forming a bound state, which can decay into spherically symmetric fermion modes subject to the preserved $\mathbb{Z}_N$ global symmetry. We propose that monopole-fermion scattering can be described in this way without needing to add ``new'' states to the Hilbert space, thereby eliminating a long standing confusion in the Callan Rubakov effect., Comment: 37 pages, 2 figures

Symmetries and their anomalies give strong constraints on renormalization group (RG) flows of quantum field theories. Recently, the identification of a theory's global symmetries with its topological sector has provided additional constraints on RG flows to symmetry preserving gapped phases due to mathematical results in category and topological quantum field theory. In this paper, we derive constraints on RG flows from $\mathbb{Z}_2$-valued pure- and mixed-gravitational anomalies that can only be activated on non-spin manifolds. We show that such anomalies cannot be matched by a unitary, symmetry preserving gapped phase without symmetry fractionalization. In particular, we discuss examples that commonly arise in $4d$ gauge theories with fermions., Comment: 17 pages plus references

Specific Emitter Identification (SEI) detects, characterizes, and identifies emitters by exploiting distinct, inherent, and unintentional features in their transmitted signals. Since its introduction, a significant amount of work has been conducted; however, most assume the emitters are passive and that their identifying signal features are immutable and challenging to mimic. Suggesting the emitters are reluctant and incapable of developing and implementing effective SEI countermeasures; however, Deep Learning (DL) has been shown capable of learning emitter-specific features directly from their raw in-phase and quadrature signal samples, and Software-Defined Radios (SDRs) can manipulate them. Based on these capabilities, it is fair to question the ease at which an emitter can effectively mimic the SEI features of another or manipulate its own to hinder or defeat SEI. This work considers SEI mimicry using three signal features mimicking countermeasures; off-the-self DL; two SDRs of different sizes, weights, power, and cost (SWaP-C); handcrafted and DL-based SEI processes, and a coffee shop deployment. Our results show off-the-shelf DL algorithms, and SDR enables SEI mimicry; however, adversary success is hindered by: the use of decoy emitter preambles, the use of a denoising autoencoder, and SDR SWaP-C constraints.

Real-time coupled cluster (CC) methods have several advantages over their frequency-domain counterparts, namely, response and equation of motion CC theories. Broadband spectra, strong fields, and pulse manipulation allow for the simulation of complex spectroscopies which are unreachable using frequency-domain approaches. Due to the high-order polynomial scaling, the required numerical time-propagation of the CC residual expressions is a computationally demanding process. This scaling may be reduced by local correlation schemes, which aim to reduce the size of the (virtual) orbital space by truncating it according to user-defined parameters. We present the first application of local correlation to real-time CC. As in previous studies of locally correlated frequency-domain CC, traditional local correlation schemes are of limited utility for field-dependent properties; however, a perturbation-aware scheme proves promising. A detailed analysis of the amplitude dynamics suggests the main challenge is a strong time-dependence of the wave function sparsity., Comment: 43 pages, 12 figures

Generalized symmetries (also known as categorical symmetries) is a newly developing technique for studying quantum field theories. It has given us new insights into the structure of QFT and many new powerful tools that can be applied to the study of particle phenomenology. In these notes we give an exposition to the topic of generalized/categorical symmetries for high energy phenomenologists although the topics covered may be useful to the broader physics community. Here we describe generalized symmetries without the use of category theory and pay particular attention to the introduction of discrete symmetries and their gauging., Comment: 74 pages plus appendices

The number of Internet of Things (IoT) deployments is expected to reach 75.4 billion by 2025. Roughly 70% of all IoT devices employ weak or no encryption; thus, putting them and their connected infrastructure at risk of attack by devices that are wrongly authenticated or not authenticated at all. A physical layer security approach -- known as Specific Emitter Identification (SEI) -- has been proposed and is being pursued as a viable IoT security mechanism. SEI is advantageous because it is a passive technique that exploits inherent and distinct features that are unintentionally added to the signal by the IoT Radio Frequency (RF) front-end. SEI's passive exploitation of unintentional signal features removes any need to modify the IoT device, which makes it ideal for existing and future IoT deployments. Despite the amount of SEI research conducted, some challenges must be addressed to make SEI a viable IoT security approach. One challenge is the extraction of SEI features from signals collected under multipath fading conditions. Multipath corrupts the inherent SEI features that are used to discriminate one IoT device from another; thus, degrading authentication performance and increasing the chance of attack. This work presents two semi-supervised Deep Learning (DL) equalization approaches and compares their performance with the current state of the art. The two approaches are the Conditional Generative Adversarial Network (CGAN) and Joint Convolutional Auto-Encoder and Convolutional Neural Network (JCAECNN). Both approaches learn the channel distribution to enable multipath correction while simultaneously preserving the SEI exploited features. CGAN and JCAECNN performance is assessed using a Rayleigh fading channel under degrading SNR, up to thirty-two IoT devices, and two publicly available signal sets. The JCAECNN improves SEI performance by 10% beyond that of the current state of the art., Comment: 16 pages, 14 figures. Submitted to IEEE Transactions on Information Forensics & Security

A common framework of particle physics consists of two sectors of particles, such as the Standard Model and a dark sector, with some interaction between them. In this work, we initiate the study of a qualitatively different setup in which one of the sectors is a topological quantum field theory (TQFT). Instead of particles, the physics of a TQFT only manifests itself in non-trivial spacetime topologies. Topological defects provide a natural place to investigate such effects. In particular, we consider two possible ways in which axionic cosmic strings can interact with a Zn TQFT. One of them, by extending the structure of the axion coupling, leads to specific predictions for the localized degrees of freedom on the cosmic string, which can in turn effect their evolution and leave observable signals. The second approach, by gauging a discrete subgroup of the axionic shift symmetry, leads to dramatic changes in the string spectrum. We stress that the scenario considered here should be regarded as a plausible way for new physics to arise since it can be the low energy effective field theory for quite generic scenarios at high energies. To demonstrate this point and further illustrate the physical implications, we constructed such UV completions for both of the cases of couplings to TQFTs. The detailed prediction for observable signals of such scenarios needs further investigation. At the same time, our results demonstrate that there are rich new phenomena in this scenario.

Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this paper, we develop a quantum linear response (qLR) theory to calculate molecular response properties on near-term quantum computers. Inspired by the recently developed variants of the quantum counterpart of equation of motion (qEOM) theory, the qLR formalism employs "killer condition" satisfying excitation operator manifolds that offers a number of theoretical advantages along with reduced quantum resource requirements. We also used the qEOM framework in this work to calculate state-specific response properties. Further, through noise-less quantum simulations, we show that response properties calculated using the qLR approach are more accurate than the ones obtained from the classical coupled-cluster based linear response models due to the improved quality of the ground-state wavefunction obtained using the ADAPT-VQE algorithm.

Advances in quantum computation for electronic structure, and particularly heuristic quantum algorithms, create an ongoing need to characterize the performance and limitations of these methods. Here we discuss some potential pitfalls connected with the use of hardware-efficient Ansatze in variational quantum simulations of electronic structure. We illustrate that hardware-efficient Ansatze may break Hamiltonian symmetries and yield non-differentiable potential energy curves, in addition to the well-known difficulty of optimizing variational parameters. We discuss the interplay between these limitations by carrying out a comparative analysis of hardware-efficient Ansatze versus unitary coupled cluster and full configuration interaction, and of second- and first-quantization strategies to encode fermionic degrees of freedom to qubits. Our analysis should be useful in understanding potential limitations and in identifying possible areas of improvement in hardware-efficient Ansatze., Comment: 16 pages, 9 figures, supplemental information included as an ancillary file