We report the implementation of a multi-CPU and multi-GPU massively parallel platform
dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP …

Even though the computation of local properties, such as densities or radial distribution
functions, remains one of the most standard goals of molecular simulation, it still largely …

Imaginary-time path integral (PI) is a rigorous quantum mechanical tool to compute static
properties at finite temperatures. However, the stiff nature of the internal PI modes poses a …

We study nuclear quantum effects in H/D sticking to graphene, comparing scattering
experiments at near-zero coverage with classical, quantized, and transition-state …

We present dimension-free convergence and discretization error bounds for the unadjusted
Hamiltonian Monte Carlo algorithm applied to high-dimensional probability distributions of …

Two-dimensional Raman and hybrid terahertz-Raman spectroscopic techniques provide
invaluable insight into molecular structures and dynamics of condensed-phase systems …

Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-
dimensional and dissipative systems are crucial for the prediction of chemical dynamics in …

We address the calculation of microcanonical reaction rates for processes involving
significant nuclear quantum effects using ring-polymer molecular dynamics (RPMD), both …

The accurate and efficient calculation of the rate coefficients of chemical reactions is a key
issue in the research of chemical dynamics. In this work, by applying the dimension-free …

We derive non-asymptotic quantitative bounds for convergence to equilibrium of the exact
preconditioned Hamiltonian Monte Carlo algorithm (pHMC) on a Hilbert space. As a …