105 citations · 163 across the 5 of their papers we have counts for
7 papers
Quasi-Diabatic Propagation Scheme for Simulating Polariton Chemistry
Deping Hu, Arkajit Mandal, Braden M. Weight +1
We generalize the quasi-diabatic (QD) propagation scheme to simulate the non-adiabatic polariton dynamics in molecule-cavity hybrid systems. The adiabatic-Fock states, which are th…
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…
Resolution of Gauge Ambiguities in Molecular Cavity Quantum Electrodynamics
Michael A. D. Taylor, Arkajit Mandal, Wanghuai Zhou +1
This work provides the fundamental theoretical framework for the molecular cavity Quantum Electrodynamics by resolving the gauge ambiguities between the Coulomb gauge and the dipol…
Polarized Fock States for Polariton Photochemistry
Arkajit Mandal, Sebastian Montillo Vega, Pengfei Huo
We use the polarized Fock states to describe the coupled molecule-cavity hybrid system in quantum electrodynamics. The molecular permanent dipoles polarize the photon field by disp…
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…
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…