106 citations · 411 across the 40 of their papers we have counts for
15 papers · 1 filter
Orbital Surface Hopping with an Electron Thermostat Yields Accurate Dynamics and Detailed Balance
Yongtao Ma, Wenjie Dou
In mixed quantum-classical simulations of molecule-metal surface interactions, the discretization of the metallic electronic continuum typically results in a closed-system represen…
Electronic Friction Near Metal Surface: Incorporating Nuclear Quantum Effect with Ring Polymer Molecular Dynamics
Rui-Hao Bi, Wenjie Dou
Molecular dynamics with electronic friction (MDEF) approach can describe nonadiabatic effects accurately at metal surfaces in the weak nonadiabatic limit. That being said, MDEF tre…
Stochastic resolution of identity to CC2 for large systems: excited state properties
Chongxiao Zhao, Qi Ou, Joonho Lee +1
We apply a stochastic resolution of identity approximation (sRI) to the CC2 method for excitation energy calculations. A set of stochastic orbitals are employed to decouple the cru…
Electron transfer at molecule-metal interfaces under Floquet engineering: Rate constant and Floquet Marcus theory
Yu Wang, Wenjie Dou
Electron transfer (ET) at molecule-metal or molecule-semiconductor interfaces is a fundamental reaction that underlies all electro-chemical and molecular electronic processes as we…
Stochastic resolution of identity to CC2 for large systems: ground-state properties
Chongxiao Zhao, Wenjie Dou
A stochastic resolution of identity approach (sRI) is applied to the second-order coupled cluster singles and doubles (CC2) model to calculate the ground-state energy. Utilizing a…
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…
Chemical reactions in imperfect cavities: enhancement, suppression, and resonance
John P. Philbin, Yu Wang, Prineha Narang +1
The use of optical cavities to control chemical reactions has been of great interest recently, following demonstrations of enhancement, suppression, and negligible effects on chemi…
Time dependent second order Green's function theory for neutral excitations
Wenjie Dou, Joonho Lee, David R. Reichman +2
We develop a time dependent second order Green's function theory (GF2) for calculating neutral excited states in molecules. The equation of motion for the lesser Green's function (…
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…
Range-Separated Stochastic Resolution of Identity: Formulation and Application to Second Order Green's Function Theory
Wenjie Dou, Ming Chen, Tyler Y. Takeshita +3
We develop a range-separated stochastic resolution of identity approach for the -index electron repulsion integrals, where the larger terms (above a predefined threshold) are tr…
Configuration interaction approaches for solving quantum impurity models
Zuxin Jin, Wenjie Dou, Joseph E. Subotnik
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separa…
Stochastic Resolution of Identity for Real-Time Second-Order Green's Function: Ionization Potential and Quasi-particle Spectrum
Wenjie Dou, Tyler Y. Takeshita, Ming Chen +3
We develop a stochastic resolution of identity approach to the real-time second-order Green's function (real-time sRI-GF2) theory, extending our recent work for imaginary-time Mats…
A Demonstration of Consistency between the Quantum Classical Liouville Equation and Berry's Phase and Curvature
Joseph Subotnik, Gaohan Miao, Nicole Bellonzi +2
Although the quantum classical Liouville equation (QCLE) arises by cutting off the exact equation of motion for a coupled nuclear-electronic system at order 1 (1 = ), we…
Vibrational Relaxation at a Metal Surface: Electronic Friction Versus Classical Master Equations
Gaohan Miao, Wenjie Dou, Joseph Eli Subotnik
Within a 2-D scattering model, we investigate the vibrational relaxation of an idealized molecule colliding with a metal surface. Two perturbative nonadiabatic dynamics schemes are…
Electronic friction near metal surfaces: a case where molecule-metal couplings depend on nuclear coordinates
Wenjie Dou, Joseph E. Subotnik
We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates.…