137 citations · 736 across the 24 of their papers we have counts for
8 papers · 1 filter
On-the-Fly Cavity-Molecular Dynamics of Vibrational Polaritons
Sachith Wickramasinghe, Amirhosein Amini, Arkajit Mandal
In this work, we combine the density functional tight-binding (DFTB) approach with a light-matter Hamiltonian beyond the long-wavelength approximation to propagate the dynamics of…
Mixed Quantum-Classical Methods for Polaron Spectral Functions
Haimi Nguyen, Arkajit Mandal, Ankit Mahajan +1
In this work, using two distinct semiclassical approaches, namely the mean-field Ehrenfest (MFE) method and the mapping approach to surface hopping (MASH), we investigate the spect…
Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry
Zhi-Hao Cui, Arkajit Mandal, David R. Reichman
We apply the Lang-Firsov (LF) transformation to electron-boson coupled Hamiltonians and variationally optimize the transformation parameters and molecular orbital coefficients to d…
Resonant Cavity Modification of Ground State Chemical Kinetics
Lachlan P. Lindoy, Arkajit Mandal, David R. Reichman
Recent experiments have suggested that ground state chemical kinetics can be suppressed or enhanced by coupling the vibrational degrees of freedom of a molecular system with a radi…
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…
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…