156 citations · 188 across the 13 of their papers we have counts for
13 papers · 1 filter
Putting PASPT2 on a Firmer Basis
Chunzhang Liu, Ning Zhang, Wenjian Liu
The recently proposed partial-active-space (PAS) multi-state second-order perturbation theory (PASPT2) [Precis. Chem. 4, 997 (2026)] features connected amplitudes and a connected,…
cQED-iCIPT2: A Near-Exact Method for Polaritonic Chemistry
Ning Zhang, Wenjian Liu
Strong light-matter coupling in optical cavities provides a versatile platform for modulating chemical structure, reactivity, and spectroscopy, and hence motivates the development…
Unified MPI Parallelization of Wave Function Methods: iCIPT2 as a Showcase
Qingpeng Wang, Ning Zhang, Wenjian Liu
The integration of quantum chemical methods with high-performance computing is indispensable for handling large systems with modest accuracy or even small systems but with high acc…
PASPT2: a size-extensive and size-consistent partial-active-space multi-state multi-reference second-order perturbation theory for strongly correlated electrons
Chunzhang Liu, Ning Zhang, Wenjian Liu
A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dub…
MetaWave: A Platform for Unified Implementation of Nonrelativistic and Relativistic Wavefunctions
Ning Zhang, Qingpeng Wang, Wenjian Liu
\texttt{MetaWave} is a C++ template-based architecture designed for unified implementation of nonrelativistic and relativistic wavefunction-based quantum chemical methods. It is hi…
QUEST\#4X: an extension of QUEST\#4 for benchmarking multireference wavefunction methods
Yangyang Song, Ning Zhang, Yibo Lei +2
Given a number of datasets for evaluating the performance of single reference methods for the low-lying excited states of closed-shell molecules, a comprehensive dataset for assess…
Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase
Ning Zhang, Wenjian Liu
In parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments [J. Chem. Phys. 160, 084111 (2024)], a unified implementation of relativisti…
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…
SOiCI and iCISO: Combining iterative configuration interaction with spin-orbit coupling in two ways
Ning Zhang, Yunlong Xiao, Wenjian Liu
The near-exact iCIPT2 approach for strongly correlated systems of electrons, which stems from the combination of iterative configuration interaction (iCI, an exact solver of full C…
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…
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…
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…