Related papers: Thawed Gaussian Ehrenfest dynamics at conical inte…
Nonperturbative dynamics of quantum fields out of equilibrium is often described by the time evolution of a hierarchy of correlation functions, using approximation methods such as Hartree, large N, and nPI-effective action techniques. These…
We explore the simulation of conical intersections (CIs) on quantum devices, setting the groundwork for potential applications in nonadiabatic quantum dynamics within molecular systems. The intersecting potential energy surfaces of…
Conventional gravity-wave (GW) parameterizations neglect three aspects of GW dynamics. Instead of momentum and entropy fluxes they use Eliassen-Palm fluxes, thereby neglecting the possibility that resolved flow are not in geostrophic and…
We present a rare event sampling scheme applicable to coupled electronic excited states. In particular, we extend the forward flux sampling (FFS) method for rare event sampling to a nonadiabatic version (NAFFS) that uses the trajectory…
We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…
We assessed three schemes for propagating a variable-width (thawed) Gaussian wave packet moving under the influence of Morse or double-well potentials with parameters that are chemically representative. The most rigorous scheme is based on…
We apply a numerical method based on multi-configurational Ehrenfest tra jectories, and demonstrate converged results for the Choi fidelity of an entangling quantum gate between two two-level systems interacting through a set of bosonic…
In density functional-theoretic studies of photoionized water-based systems, the role of charge localization in proton-transfer dynamics is not well understood. This is due to the inherent complexity in extracting the contributions of…
We study the nonequilibrium dynamics of two particles confined in two spatially separated harmonic potentials and linearly coupled to the same thermally fluctuating scalar field, a cartoon for optically trapped colloids in contact with a…
Effective field theory methods allow us to modify general relativity through higher-curvature corrections to the Einstein-Hilbert action, while preserving Lorentz invariance and the number of gravitational degrees of freedom. We here…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this…
We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely…
Electronic wave-functions in the adiabatic representation acquire nontrivial geometric phases (GPs) when corresponding potential energy surfaces undergo conical intersection (CI). These GPs have profound effects on the nuclear quantum…
We study the non-adiabatic dynamics of a typical symmetry-protected topological phase-the Haldane insulator phase with broken bond-centered inversion. By continuously breaking the middle chain, we find the gap closes at a critical point in…
We provide a review of recently-develop dynamical mean-field theory (DMFT) approaches to the general problem of strongly correlated electronic systems with disorder. We first describe the standard DMFT approach, which is exact in the limit…
We use molecular dynamics simulations to investigate dynamic heterogeneities and the potential energy landscape of the Gaussian core model (GCM). Despite the nearly Gaussian statistics of particles' displacements, the GCM exhibits giant…
We examine the thermalisation/localization trade off in an interacting and disordered Kitaev model, specifically addressing whether signatures of many-body localization can coexist with the systems topological phase. Using methods…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
We study, experimentally and theoretically, the controlled transfer of harmonically trapped ultracold gases between different quantum states. In particular we experimentally demonstrate a fast decompression and displacement of both a…