185 citations · 636 across the 21 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…
A foundation machine learning potential with polarizable long-range interactions for materials modelling
Rongzhi Gao, ChiYung Yam, Jianjun Mao +3
Long-range interactions are essential determinants of chemical system behaviour across diverse environments. We present a foundation framework that integrates explicit polarizable…
Molecular Dynamics Study of Plasmon-Mediated Chemical Transformations
Xiaoyan Wu, Tammo van der Heide, Thomas Frauenheim +3
Heterogeneous catalysis of adsorbates on metallic surfaces mediated by plasmon has potential high photoelectric conversion efficiency and controllable reaction selectivity. Theoret…
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…