4 papers
Analytic first-order non-adiabatic coupling matrix elements of spin-adapted open-shell time-dependent density functional theory
Xiaoli Wang, Xingwen Wang, Zikuan Wang +1
While spin-adapted time-dependent density functional theory (TDDFT) approaches significantly improve the excitation energies and gradients of open-shell molecules, the effect of sp…
Fast and accurate committor estimation for kinetics simulations
Ru Wang, Xiaojun Ji, Hao Wang +1
Computing long-timescale kinetics of biomolecular processes remains a major challenge for atomistic simulations. A way out is to exploit local kinetic information to construct the…
Accelerating Fock build via hybrid analytical-numerical integration
Yong Zhang, Rongding Lei, Bingbing Suo +1
A very robust and efficient hybrid analytic-numerical Fock build, aMECP+aCOSx, has been developed for accelerating HF/DFT calculations. The essential idea is to extract those porti…
Milestoning network refinement by incorporating experimental thermodynamic and kinetic data
Xiaojun Ji, Hao Wang, Wenjian Liu
Milestoning is an accurate and efficient method for rare event kinetics calculations by constructing a continuous-time kinetic network connecting the reactant and product states. H…