3 citations · 3 across the 3 of their papers we have counts for
3 papers
Time dependent Vibrational Electronic Coupled Cluster (VECC) theory for non-adiabatic nuclear dynamics
Songhao Bao, Neil Raymond, Marcel Nooijen
A time-dependent vibrational electronic coupled-cluster (VECC) approach is proposed to simulate photoelectron/ UV-VIS absorption spectra, as well as time-dependent properties for n…
Deterministic and quasi-random sampling of optimized Gaussian mixture distributions for vibronic Monte Carlo
Dmitri Iouchtchenko, Neil Raymond, Pierre-Nicholas Roy +1
It was recently shown that path integral Monte Carlo can be used to directly compute partition functions of Hamiltonians with vibronic coupling [J. Chem. Phys. 148, 194110 (2018)].…
A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions
Neil Raymond, Dmitri Iouchtchenko, Pierre-Nicholas Roy +1
We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We deriv…