Related papers: Improved sampling and validation of frozen Gaussia…
We investigate the accuracy of the frozen--flow approximation (FFA), recently proposed by Matarrese \etal (1992), for following the nonlinear evolution of cosmological density fluctuations under gravitational instability. We compare a…
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…
Stochastic approximation (SA) is a powerful and scalable computational method for iteratively estimating the solution of optimization problems in the presence of randomness, particularly well-suited for large-scale and streaming data…
We propose a new stochastic proximal quasi-Newton method for minimizing the sum of two convex functions in the particular context that one of the functions is the average of a large number of smooth functions and the other one is nonsmooth.…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
The jump-walking Monte-Carlo algorithm is revisited and updated to study the equilibrium properties of systems exhibiting quasi-ergodicity. It is designed for a single processing thread as opposed to currently predominant algorithms for…
The quantum dynamics of fermionic or bosonic many-body systems following external excitation can be successfully studied using two-time nonequilibrium Green's functions (NEGF) or single-time reduced density matrix methods. Approximations…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
We study sampling problems associated with non-convex potentials that meanwhile lack smoothness. In particular, we consider target distributions that satisfy either logarithmic-Sobolev inequality or Poincar\'e inequality. Rather than…
In this article, we introduce the frozen Gaussian sampling (FGS) algorithm to solve the scalar wave equation in the high-frequency regime. The FGS algorithm is a Monte Carlo sampling strategy based on the frozen Gaussian approximation,…
This paper proposes a statistical verification framework using Gaussian processes (GPs) for simulation-based verification of stochastic nonlinear systems with parametric uncertainties. Given a small number of stochastic simulations, the…
The Davydov D1 ansatz, which assigns an individual bosonic trajectory to each spin state, is an efficient, yet extremely accurate trial state for time-dependent variation of the sub-Ohmic spin-boson model [J. Chem. Phys. 138, 084111…
Intersystem crossing is a radiationless process that can take place in a molecule irradiated by UV-Vis light, thereby playing an important role in many environmental, biological and technological processes. This paper reviews different…
We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…
We propose an efficient reconstruction algorithm named the frozen Gaussian grid-point correction (FGGC) for computing the Schr\"odinger equation in the semi-classical regime using the frozen Gaussian approximation (FGA). The FGA has…
Understanding how non-adiabatic terms affect quantum dynamics is fundamental to improving various protocols for quantum technologies. We present a novel approach to computing the Adiabatic Gauge Potential (AGP), which gives information on…
We apply the technique of quasi-adiabatic continuation to study systems with continuous symmetries. We first derive a general form of Goldstone's theorem applicable to gapped nonrelativistic systems with continuous symmetries. We then show…
Few-shot learning methods aim to embed the data to a low-dimensional embedding space and then classify the unseen query data to the seen support set. While these works assume that the support set and the query set lie in the same embedding…
Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling, into non-adiabatic molecular dynamics simulations. The…
We present a simplified version of the threshold dynamics algorithm given in the work of Esedoglu and Otto (2015). The new version still allows specifying N-choose-2 possibly distinct surface tensions and N-choose-2 possibly distinct…