most citedNAC-TDDFT: Time-dependent density functional theory for nonadiabatic couplings

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physics.chem-ph2021★ 1 cited

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…

physics.chem-ph2021

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…