13 citations · 28 across the 6 of their papers we have counts for
6 papers · 1 filter
O1NumHess: a fast and accurate seminumerical Hessian algorithm using only O(1) gradients
Bo Wang, Shaohang Luo, Zikuan Wang +1
In this work, we describe a new algorithm, O1NumHess, to calculate the Hessian of a molecular system by finite differentiation of gradients calculated at displaced geometries. Diff…
Kinetic network in Milestoning: Clustering, reduction, and transition path analysis
Ru Wang, Xiaojun Ji, Hao Wang +1
We present a reduction of Milestoning (ReM) algorithm to analyze the high-dimensional Milestoning kinetic network. The algorithm reduces the Milestoning network to low dimensions b…
Unified construction of relativistic Hamiltonians
Wenjian Liu
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by…
On Committor Functions in Milestoning
Xiaojun Ji, Ru Wang, Hao Wang +1
As an optimal one-dimensional reaction coordinate, the committor function not only describes the probability of a trajectory initiated at a phase space point first reaching the pro…
Approximating First Hitting Point Distribution in Milestoning for Rare Event Kinetics
Ru Wang, Hao Wang, Wenjian Liu +1
Milestoning is an efficient method for rare event kinetics calculation using short trajectory parallelization. Mean first passage time (MFPT) is the key kinetic output of Milestoni…
Self-Adaptive Real-Time Time-Dependent Density Functional Theory for X-ray Absorptions
Linfeng Ye, Hao Wang, Yong Zhang +1
Real-time time-dependent density functional theory (RT-TDDFT) can in principle access the whole absorption spectrum of a many-electron system exposed to a narrow pulse. However, th…