196 citations · 1.6k across the 143 of their papers we have counts for
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Analysis of the Time Reversible Born-Oppenheimer Molecular Dynamics
Lin Lin, Jianfeng Lu, Sihong Shao
We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-…
Strang Splitting Methods for a quasilinear Schrödinger equation - Convergence, Instability and Dynamics
Jianfeng Lu, Jeremy L. Marzuola
We study the Strang splitting scheme for quasilinear Schrödinger equations. We establish the convergence of the scheme for solutions with small initial data. We analyze the linear…
Reactive trajectories and the transition path process
Jianfeng Lu, James Nolen
We study the trajectories of a solution to an Itô stochastic differential equation in $\Rm^d$, as the process passes between two disjoint open sets, and . These segmen…
Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials
Jianfeng Lu, Eric Vanden-Eijnden
Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently in [Plattner et al, J. Chem. Phys. 135, 1…