73 citations · 301 across the 13 of their papers we have counts for
6 papers · 1 filter
Asymptotic analysis of diabatic surface hopping algorithm in the adiabatic and non-adiabatic limits
Zhenning Cai, Di Fang, Jianfeng Lu
Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, whi…
Observable Error Bounds of the Time-splitting Scheme for Quantum-Classical Molecular Dynamics
Di Fang, Albert Tres
Quantum-classical molecular dynamics, as a partial classical limit of the full quantum Schrödinger equation, is a widely used framework for quantum molecular dynamics. The underlyi…
Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory
Dong An, Di Fang, Lin Lin
Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density func…
Numerical study of ergodicity for the overdamped Generalized Langevin Equation with fractional noise
Di Fang, Lei Li
The Generalized Langevin Equation, in history, arises as a natural fix for the rather traditional Langevin equation when the random force is no longer memoryless. It has been prove…
A Diabatic Surface Hopping Algorithm based on Time Dependent Perturbation Theory and Semiclassical Analysis
Di Fang, Jianfeng Lu
Surface hopping algorithms are popular tools to study dynamics of the quantum-classical mixed systems. In this paper, we propose a surface hopping algorithm in diabatic representat…
An Efficient Time-splitting Method for the Ehrenfest Dynamics
Di Fang, Shi Jin, Christof Sparber
The Ehrenfest dynamics, representing a quantum-classical mean-field type coupling, is a widely used approximation in quantum molecular dynamics. In this paper, we propose a time-sp…