5 papers
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…
Time-dependent density-functional theory for open systems
Xiao Zheng, Fan Wang, Chi Yung Yam +2
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional t…
Electron transfer theory revisit: Quantum solvation effect
Ping Han, Rui-Xue Xu, Ping Cui +3
The effect of solvation on the electron transfer (ET) rate processes is investigated on the basis of the exact theory constructed in J. Phys. Chem. B Vol. 110, (2006); quant-ph/060…
Kinetics and thermodynamics of electron transfer in Debye solvents: An analytical and nonperturbative reduced density matrix theory
Ping Han, Rui-Xue Xu, Baiqing Li +4
A nonperturbative electron transfer rate theory is developed based on the reduced density matrix dynamics, which can be evaluated readily for the Debye solvent model without furthe…
Exact quantum master equation via the calculus on path integrals
Rui-Xue Xu, Ping Cui, Xin-Qi Li +2
An exact quantum master equation formalism is constructed for the efficient evaluation of quantum non-Markovian dissipation beyond the weak system-bath interaction regime in the pr…