106 citations · 411 across the 40 of their papers we have counts for
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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…