105 citations · 394 across the 20 of their papers we have counts for
20 papers
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…
Effective Mode Description for Macroscopic Fabry Pérot Cavities
Michael A. D. Taylor, Pengfei Huo, Jonathan Soderquist
We introduce an effective modes formalism to describe how the quasi-continuum of photonic modes in an optical cavity effectively behaves in the strong light-matter coupling regime…
Microscopic Theory of Polariton Group Velocity Renormalization
Wenxiang Ying, Benjamin X. K. Chng, Milan Delor +1
Cavity exciton-polaritons exhibit ballistic transport and can achieve a distance of 100 m in one picosecond. This ballistic transport significantly enhances mobility compared to…
Room-Temperature Polariton Lasing from CdSe core-only Nanoplatelets
Francisco Freire-Fernández, Nathan G. Sinai, Max J. H. Tan +5
This paper reports how CdSe core-only nanoplatelets coupled with plasmonic Al nanoparticle lattices can exhibit exciton-polariton lasing. By improving a procedure to synthesize mon…
Reciprocal Asymptotically Decoupled Hamiltonian for Cavity Quantum Electrodynamics
Michael A. D. Taylor, Braden M. Weight, Pengfei Huo3
We develop a new theoretical framework for describing light-matter interactions in cavity quantum electrodynamics (QED), optimized for efficient convergence at arbitrarily strong c…
Microscopic Theory of Vibrational Polariton Chemistry
Wenxiang Ying, Michael A. D. Taylor, Pengfei Huo
We present a microscopic theory that aims to explain the vibrational strong coupling (VSC) modified reaction rate constant. The analytic theory is based on a mechanistic conjecture…
Spin relaxation dynamics with a continuous spin environment: the dissipaton equation of motion approach
Wenxiang Ying, Yu Su, Zi-Hao Chen +2
We present the quantum dynamics of a spin coupling to a bath of independent spins via the dissipaton equation of motion (DEOM) approach. The bath, characterized by a continuous spe…
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…
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…
General Formulas of the Structure Constants in the Lie Algebra
Duncan Bossion, Pengfei Huo
We provide the analytic expressions of the totally symmetric and anti-symmetric structure constants in the Lie algebra. The derivation is based on a relation lin…
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.…
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…
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…