87 citations · 90 across the 6 of their papers we have counts for
9 papers
Perspective: "Relativity + Correlation + QED = Experiment''
Wenjian Liu
The ultimate goal of electronic structure calculations is to make the left and right hand sides of the titled ``equation'' as close as possible. This requires high-precision treatm…
iCISCF: An Iterative Configuration Interaction-based Multiconfigurational Self-consistent Field Theory for Large Active Spaces
Yang Guo, Ning Zhang, Yibo Lei +1
An iterative configuration interaction (iCI)-based multiconfigurational self-consistent field (SCF) theory, iCISCF, is proposed to handle systems that require large complete active…
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…
CAS: Imposed Automatic Selection and Localization of Complete Active Spaces
Yibo Lei, Bingbing Suo, Wenjian Liu
It is shown that a prechosen set of occupied/virtual valence/core atomic/fragmental orbitals can be transformed to an equivalent set of localized occupied/virtual pre-molecular orb…
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…
Further Development of iCIPT2 for Strongly Correlated Electrons
Ning Zhang, Wenjian Liu, Mark R. Hoffmann
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 229…