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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…