61 citations · 69 across the 5 of their papers we have counts for
5 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…
Normal ordered exponential approach to thermal properties and time-correlation functions: General theory and simple examples
Marcel Nooijen, Songhao Bao
A normal ordered exponential parametrization is used to obtain equations for thermal one-and two-particle reduced density matrices, as well as free energies, partition functions an…
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…
Similarity transformed equation of motion coupled cluster theory revisited: a benchmark study of valence excited states
J. Sous, P. Goel, M. Nooijen
The similarity transformed equation of motion coupled cluster (STEOM-CC) method is benchmarked against CC3 and EOM-CCSDT-3 for a large test set of valence excited states of organic…