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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.…