105 citations · 394 across the 20 of their papers we have counts for
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physics.comp-ph2019★ 1 cited
Quasi-Diabatic Scheme for Non-adiabatic On-the-fly Simulations
Wanghuai Zhou, Arkajit Mandal, Pengfei Huo
This paper provides the first ab-initio on-the-fly example of using the Quasi-Diabatic (QD) scheme for non-adiabatic simulations with diabatic dynamics approaches. The QD scheme pr…
physics.chem-ph2019★ 26 cited
State Dependent Ring Polymer Molecular Dynamics for Investigating Excited Nonadiabatic Dynamics
Sutirtha N. Chowdhury, Pengfei Huo
Recently proposed non-adiabatic ring polymer molecular dynamics (NRPMD) approach has shown to provide accurate quantum dynamics by incorporating explicit electronic state descripti…