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The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in systems with strong correlations. In this work, we show how downfolding approaches facilitate complexity reduction on the electronic side and thereby boost the simulation of electronic properties and nuclear motion - in particular molecular dynamics (MD) simulations. Three different downfolding strategies based on constraining, unscreening, and combinations thereof are benchmarked against full density functional calculations for selected charge density wave (CDW) systems, namely 1H-TaS$_2$, 1T-TiSe$_2$, 1H-NbS$_2$, and a one-dimensional carbon chain. We find that the downfolded models can reproduce potential energy surfaces on supercells accurately and facilitate computational speedup in MD simulations by about five orders of magnitude in comparison to purely ab initio calculations. For monolayer 1H-TaS$_2$ we report classical replica exchange and quantum path integral MD simulations, revealing the impact of thermal and quantum fluctuations on the CDW transition.

We propose a topological winding tuple $({\cal W}_1,{\cal W}_2)$ to fully characterize the accumulation of eigenmodes at boundaries in two-dimensional non-Hermitian systems. Specifically, we investigate a long-ranged coupled and non-Hermitian two-dimensional array of nanomagnets, fabricated on a thin magnetic substrate and subjected to an in-plane magnetic field. We predict topology-driven edge and corner accumulation of magnetic eigenmodes. By varying the direction of the in-plane field, all magnon states accumulate either at different edges of the array with $({\cal W}_1=\pm 1,{\cal W}_2=0)$ or $({\cal W}_1=0,{\cal W}_2=\pm 1)$, or at different corners characterized by $({\cal W}_1=\pm 1,{\cal W}_2=\pm 1)$. The uncovered winding tuple establishes bulk-boundary correspondence for two-dimensional non-Hermitian systems., Comment: 7 pages, 2 figures, 1 table. Comments are welcome

Advances in the control of intense infrared light have led to the striking discovery of metastable superconductivity in $\mathrm{K}_3\mathrm{C}_{60}$ at 100K, lasting more than 10 nanoseconds. Inspired by these experiments, we discuss possible mechanisms for long-lived, photo-induced superconductivity above $T_{c}$. We analyze a minimal model of optically-driven Raman phonons coupled to inter-band electronic transitions. Using this model, we develop a possible microscopic mechanism for photo-controlling the pairing interaction by displacively shifting the Raman mode. Leveraging this mechanism, we explore two pictures of long-lived, light-induced superconductivity far above $T_c$. We first investigate long-lived, photo-induced superconductivity arising from the metastable trapping of a displaced phonon coordinate. We then propose an alternate route to long-lived superconductivity. Within this paradigm, the slow equilibration of quasi-particles enables a long-lived, non-thermal superconducting gap. We conclude by discussing implications of both scenarios to experiments that can be used to discriminate between them. Our work provides falsifiable, mechanistic explanations for the nanosecond scale photo-induced superconductivity found in $\mathrm{K}_3\mathrm{C}_{60}$, while also offering a theoretical basis for exploring long-lived, non-equilibrium superconductivity in other quantum materials., Comment: 7 pages Main Text, 9 pages Supplementary Material, 4 figures

Optical driving of materials has emerged as a promising tool to control their macroscopic properties. In this work we present a microscopic mechanism for efficiently photo-inducing superconductivity. We investigate an attractive electron-electron interaction mediated by a boson that couples to an electronic transition between two bands separated by a band gap. While this attraction is small in equilibrium, we find that it can be increased by several orders of magnitude when the bosons are driven into a nonthermal state. Moreover, not only is the induced attraction enhanced when the bosons are driven, but this enhancement is further amplified when the boson is near-resonant to the electronic interband excitation energy, making this mechanism a potentially ideal candidate for efficient photo-induced superconductivity. We first use exact diagonalisation calculations of a two-site model to prove that pairing is indeed resonantly enhanced out-of equilibrium. We then investigate the potential of this mechanism to increase the superconducting transition temperature, and find by investigating the gap equation that pairing is resonantly amplified when the bosons are in a nonthermal state. We argue that our proposed mechanism provides a simple prescription for designing new platforms that enable photo-induced superconductivity at significant temperatures and moderate driving strengths, and estimate a transition temperature $T_{\rm c} \approx 5\rm{K}$ for a $\rm SrTiO_3$ -- graphene heterostructure.

The hybridization between light and matter forms the basis to achieve cavity control over quantum materials. In this work we investigate a cavity coupled to an XXZ quantum chain of interacting spinless fermions by numerically exact solutions and perturbative analytical expansions. We find two important effects: (i) Specific quantum fluctuations of the matter system play a pivotal role in achieving entanglement between light and matter; and (ii) in turn, light-matter entanglement is the key ingredient to modify electronic properties by the cavity. We hypothesize that quantum fluctuations of those matter operators to which the cavity modes couple are a general prerequisite for light-matter entanglement in the groundstate. Implications of our findings for light-matter-entangled phases, cavity-modified phase transitions in correlated systems, and measurement of light-matter entanglement through Kubo response functions are discussed.

Topologically nontrivial two-dimensional materials hold great promise for next-generation optoelectronic applications. However, measuring the Hall or spin-Hall response is often a challenge and practically limited to the ground state. An experimental technique for tracing the topological character in a differential fashion would provide useful insights. In this work, we show that circular dichroism angle-resolved photoelectron spectroscopy (ARPES) provides a powerful tool which can resolve the topological and quantum-geometrical character in momentum space. In particular, we investigate how to map out the signatures of the local Berry curvature by exploiting its intimate connection to the orbital angular momentum. A spin-resolved detection of the photoelectrons allows to extend the approach to spin-Chern insulators. Our predictions are corroborated by state-of-the art \emph{ab initio} simulations employing time-dependent density functional theory, complemented with model calculations. The present proposal can be extended to address topological properties in materials out of equilibrium in a time-resolved fashion., Comment: 13 pages, 7 figures

We model disorder in graphene by random impurities treated in a coherent-potential approximation. Using the analytically solvable Lloyd model for the disorder distribution, we show that the temperature dependence of the minimum conductivity as well as the temperature dependence of the resistivity at high densities and the density dependence of the respective slopes are consistently explained by a temperature dependent disorder strength $\Gamma$ consisting of a constant plus a $T$-linear contribution. This finding suggests that at least two contributions to scattering in graphene are important for its transport properties, and that one of the contributions is due to scattering of electrons from thermally induced excitations., Comment: 7 pages, 9 figures

We analyze spin transport in insulating antiferromagnets described by the XXZ Heisenberg model in two and three dimensions. Spin currents can be generated by a magnetic-field gradient or, in systems with spin-orbit coupling, perpendicular to a time-dependent electric field. The Kubo formula for the longitudinal spin conductivity is derived analogously to the Kubo formula for the optical conductivity of electronic systems. The spin conductivity is calculated within interacting spin-wave theory. In the Ising regime, the XXZ magnet is a spin insulator. For the isotropic Heisenberg model, the dimensionality of the system plays a crucial role: In d=3 the regular part of the spin conductivity vanishes linearly in the zero frequency limit, whereas in d=2 it approaches a finite zero frequency value., Comment: 9 pages, 5 figures