185 citations · 480 across the 25 of their papers we have counts for
5 papers · 1 filter
Voltage-embedded equivariant machine learning potential for open system simulations
Yiming Guan, Rongzhi Gao, ChiYung Yam +2
Modeling electrochemical interfaces under operational non-equilibrium conditions is vital for energy technologies but remains bottlenecked by the expensive cost of ab initio method…
Time-dependent density functional theory for quantum transport
Xiao Zheng, GuanHua Chen, Yan Mo +4
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-de…
Equivalent electric circuit of a carbon nanotube based molecular conductor
ChiYung Yam, Yan Mo, Fan Wang +6
We apply our first-principles method to simulate the transient electrical response through carbon nanotube based conductors under time-dependent bias voltages, and report the dynam…
First-Principles Method for Open Electronic Systems
Xiao Zheng, GuanHua Chen
We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDD…
A generalized exchange-correlation functional: the Neural-Networks approach
Xiao Zheng, LiHong Hu, XiuJun Wang +1
A Neural-Networks-based approach is proposed to construct a new type of exchange-correlation functional for density functional theory. It is applied to improve B3LYP functional by…