106 citations · 411 across the 40 of their papers we have counts for
40 papers
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 frictional effects near metal surfaces with strong correlations
Yunhao Liu, Wenjie Dou
The electronic friction-Langevin dynamics (EF-LD) offers a simplified framework for describing nonadiabatic effects at metal surfaces, particularly in electrochemical and molecular…
Space-averaged non-equilibrium Green's function approach for quantum transport in 3D
Vahid Mosallanejad, Kuei-Lin Chiu, Wenjie Dou
The non-equilibrium Green's function (NEGF) approach offers a practical framework for simulating various phenomena in mesoscopic systems. As the dimension of electronic devices shr…
Two-mode Floquet Redfield quantum master approach for quantum transport
Vahid Mosallanejad, Wenjie Dou
Simultaneous driving by two periodic oscillations yields a practical technique for further engineering quantum systems. For quantum transport through mesoscopic systems driven by t…
First-principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer
Gang Meng, James Gardner, Wenjie Dou +2
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem…
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…
Floquet non-equilibrium Green's function and Floquet quantum master equation for electronic transport: The role of electron-electron interactions and spin current with circular light
Vahid Mosallanejad, Yu Wang, Wenjie Dou
Non-equilibrium Green's function (NEGF) and quantum master equation (QME) are two main classes of approaches for electronic transport. We discuss various Floquet variances of these…
Nonadiabatic dynamics near metal surfaces with periodic drivings: A generalized surface hopping in Floquet representation
Yu Wang, Vahid Mosallanejad, Wei Liu +1
With light-matter interaction extending into strong regime, as well as rapid development of laser technology, systems subjecting to a time-periodic perturbation are attracted broad…
Floquet Nonadiabatic Nuclear Dynamics with Photoinduced Lorenz-Like Force in Quantum Transport
Jingqi Chen, Wei Liu, Wenjie Dou
In our recent paper [Mosallanejad et al., Phys. Rev. B 107(18), 184314, 2023], we have derived a Floquet electronic friction model to describe nonadiabatic molecular dynamics near…
Periodically driven open quantum systems with vibronic interaction: Resonance effects and vibrationally mediated decoupling
Jakob Bätge, Yu Wang, Amikam Levy +2
Periodic driving and Floquet engineering have emerged as invaluable tools for controlling and uncovering novel phenomena in quantum systems. In this study, we adopt these methods t…
Predicting rate kernels via dynamic mode decomposition
Wei Liu, Zi-Hao Chen, Yu Su +2
Simulating dynamics of open quantum systems is sometimes a significant challenge, despite the availability of various exact or approximate methods. Particularly when dealing with c…
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…
Nonadiabatic dynamics near metal surfaces under Floquet engineering: Floquet electronic friction vs. Floquet surface hopping
Yu Wang, Wenjie Dou
In the previous study (arXiv:2303.00479), we have derived a Floquet classical master equation (FCME) to treat nonadiabatic dynamics near metal surfaces under Floquet engineering. W…
Floquet nonadiabatic dynamics in open quantum systems
Vahid Mosallanejad, Yu Wang, Jingqi Chen +1
The Born-Oppenheimer (BO) approximation has shaped our understanding on molecular dynamics microscopically in many physical and chemical systems. However, there are many cases that…
Nonadiabatic Dynamics Near Metal Surface With Periodic Drivings: A Floquet Surface Hopping Algorithm
Yu Wang, Wenjie Dou
We develop a Floquet surface hopping (FSH) approach to deal with nonadiabatic dynamics of molecules near metal surfaces subjected to time-periodic drivings from strong light-matter…
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…
Floquet driven frictional effects
Vahid Mosallanejad, Jingqi Chen, Wenjie Dou
When the coupled electron-nuclear dynamics are subjected to strong Floquet driving, there is a strong breakdown of the Born-Oppenheimer approximation. In this article, we derive a…
Quantum thermodynamics of nonadiabatically driven systems: The effect of electron-phonon interaction
Jakob Bätge, Amikam Levy, Wenjie Dou +1
In this work we study the effects of nonadiabatic external driving on the thermodynamics of an electronic system coupled to two electronic leads and to a phonon mode, with and with…
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…
Numerical study of non-adiabatic quantum thermodynamics of the driven resonant level model: Non-equilibrium entropy production and higher order corrections
Kaiyi Tong, Wenjie Dou
We present our numerical study on quantum thermodynamics of the resonant level model subjected to non-equilibrium condition as well as external driving. Following our previous work…
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 (…
Nonadiabatic quantum dynamics of tribovoltaic effects at sliding metal-semiconductor interfaces
Guangming Liu, Jun Liu, Wenjie Dou
Recent experiments observe electric current generation at a sliding metal-semiconductor interfaces. Here, we present a detailed theoretical study on how electric voltage is generat…