10 citations · 12 across the 5 of their papers we have counts for
5 papers
On the use of QM/MM Surface Hopping simulations to understand thermally-activated rare event nonadiabatic transitions in the condensed phase
Alec J. Coffman, Zuxin Jin, Junhan Chen +2
We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently d…
Nonadiabatic Potential Energy Surfaces For A Molecule on a Surface as Found by Constrained Complete Active Space Theory
Junhan Chen, Joseph Subotnik
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state)…
Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces
Junhan Chen, Wenjie Dou, Joseph Subotnik
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal…
On the Meaning of Berry Force For Unrestricted Systems Treated With Mean-Field Electronic Structure
Xuezhi Bian, Tian Qiu, Junhan Chen +1
We show that the Berry force as computed by an approximate, mean-field electronic structure can be meaningful if properly interpreted. In particular, for a model Hamiltonian repres…
Electronic Structure for Multielectronic Molecules Near a Metal Surface
Junhan Chen, Zuxin Jin, Wenjie Dou +1
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can e…