50 citations · 51 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2021★ 1 cited
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…
physics.chem-ph2021
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…
physics.chem-ph2009★ 50 cited
Nonadiabatic simulation study of photoisomerization of azobenzene: Detailed mechanism and load-resisting capacity
Junfeng Shao, Yibo Lei, Zhenyi Wen +2
Nonadiabatic dynamical simulations were carried out to study cis-to-trans isomerization of azobenzene under laser irradiation and/or external mechanical loads. We used a semiclassi…