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The off-diagonal low rank property: new opportunities for low-scaling computational chemistry methods
Zikuan Wang
Many matrices in computational chemistry are neither sparse nor low-rank, making the design of low-scaling algorithms difficult. In this Perspective, we point out that many importa…
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…
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…
NAC-TDDFT: Time-dependent density functional theory for nonadiabatic couplings
Zikuan Wang, Chenyu Wu, Wenjian Liu
First-order nonadiabatic coupling matrix elements (fo-NACMEs) are the basic quantities in theoretical descriptions of electronically nonadiabatic processes that are ubiquitous in m…
iOI: an Iterative Orbital Interaction Approach for Solving the Self-Consistent Field Problem
Zikuan Wang, Wenjian Liu
An iterative orbital interaction (iOI) approach is proposed to solve, in a bottom-up fashion, the self-consistent field problem in quantum chemistry. While it belongs grossly to th…