5 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…
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…
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…
The cell-centered Finite-Volume self-consistent approach for heterostructures: 1D electron gas at the Si-SiO2 interface
Vahid Mosallanejad, Haiou Li, Gang Cao +3
Achieving self-consistent convergence with the conventional effective-mass approach at ultra-low temperatures (below ) is a challenging task, which mostly lies in the discon…
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…