156 citations · 262 across the 14 of their papers we have counts for
14 papers
On the bottom-up construction of many-electron relativistic QED Hamiltonian
Wenjian Liu
It was shown more than a decade ago [J. Chem. Phys. 139, 014108 (2013)] that a many-electron relativistic quantum electrodynamics (QED) Hamiltonian for high-precision electronic st…
Response to "Response to 'Comment on Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory'" [J. Chem. Phys. 160, 187102 (2024)]
Wenjian Liu
The Response [J. Chem. Phys. 160, 187102 (2024)] of Inoue and coworkers to my Comment [J. Chem. Phys. 160, 187101 (2024)] on their original paper [J. Chem. Phys. 159, 054105 (2023)…
SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin-orbit Coupling
Yang Guo, Ning Zhang, Wenjian Liu
It has recently been shown that the SOiCI approach [J. Phys.: Condens. Matter 34 (2022) 224007], in conjunction with the spin-separated exact two-component relativistic Hamiltonian…
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…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…
Perspective: Essentials of Relativistic Quantum Chemistry
Wenjian Liu
Relativistic quantum chemistry has evolved into a fertile and large field and is now becoming an integrated part of mainstream chemistry. Yet, given the much-involved physics and m…
Iterative Configuration Interaction with Selection
Ning Zhang, Wenjian Liu, Mark R. Hoffmann
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagon…
Classifications and canonical forms of tensor product expressions in the presence of permutation symmetries
Zhendong Li, Sihong Shao, Wenjian Liu
Complicated mathematical equations involving products of tensors with permutation symmetries, frequently encountered in fields such as general relativity and quantum chemistry (e.g…
Orbital Localization and Delocalization Effects in the U 5f^2 Configuration: Impurity Problem
Mikito Koga, Wenjian Liu, Michael Dolg +1
Anderson models, based on quantum chemical studies of the molecule of U(C_8H_8)_2, are applied to investigate the problem of an U impurity in a metal. The special point here is tha…