105 citations · 394 across the 20 of their papers we have counts for
9 papers · 1 filter
Symmetry Adapted Hierarchical Equations of Motion for Exact Simulations of Large Polariton Systems
M. Elious Mondal, Pengfei Huo
Hierarchical equations of motion(HEOM) provide exact dynamics of open quantum systems coupled to harmonic baths, but their computational cost becomes prohibitive for systems with m…
Non-adiabatic Ring Polymer Molecular Dynamics in the Phase Space of the SU(N) Lie Group
Duncan Bossion, Sutirtha N. Chowdhury, Pengfei Huo
We derive the non-adiabatic ring polymer molecular dynamics (RPMD) approach in the phase space of the SU(N) Lie Group. This method, which we refer to as the spin mapping non-adiaba…
Theory of Vibrational Polariton Chemistry in the Collective Coupling Regime
Arkajit Mandal, Xinyang Li, Pengfei Huo
We theoretically demonstrate that chemical reaction rate constant can be significantly suppressed by coupling molecular vibrations with an optical cavity, exhibiting both the colle…
Ab-initio Symmetric Quasi-Classical Approach to Investigate Molecular Tully Models
Braden M. Weight, Arkajit Mandal, Pengfei Huo
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…
Non-Adiabatic Ring Polymer Molecular Dynamics with Spin Mapping Variables
Duncan Bossion, Sutirtha N. Chowdhury, Pengfei Huo
We present a new non-adiabatic ring polymer molecular dynamics (NRPMD) method based on the spin mapping formalism, which we refer to as the spin-mapping NRPMD (SM-NRPMD) approach.…
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…
Symmetric Quasi Classical Dynamics with Quasi Diabatic Propagation Scheme
Juan Sebastian C. Sandoval, Arkajit Mandal, Pengfei Huo
We apply a recently developed quasi-diabatic (QD) scheme to the symmetric quasi-classical (SQC) approach for accurate quantum dynamics propagation. By using the adiabatic states as…
Investigating Photoinduced Proton Coupled Electron Transfer Reaction using Quasi Diabatic Dynamics Propagation
Arkajit Mandal, Farnaz A. Shakib, Pengfei Huo
We investigate photoinduced proton-coupled electron transfer (PI-PCET) reaction through a recently devel- oped quasi-diabatic (QD) quantum dynamics propagation scheme. This scheme…
Coherent State Mapping Ring-Polymer Molecular Dynamics for Non-Adiabatic quantum propagations
Sutirtha Chowdhury, Pengfei Huo
We introduce the coherent state mapping ring-polymer molecular dynamics (CS-RPMD), a new method that accurately describes electronic non-adiabatic dynamics with explicit nuclear qu…