13 citations · 33 across the 12 of their papers we have counts for
12 papers
Relativistic configuration-interaction and coupled-cluster calculations of Ir transition energies and properties for optical clock applications
H. X. Liu, Y. M. Yu, B. B. Suo +2
The transition energies and properties of the Ir ion are calculated using the Kramers-restricted configuration-interaction (KRCI) and Fock-space coupled-cluster (FSCC) meth…
SDSPT2s: SDSPT2 with Selection
Yibo Lei, Yang Guo, Bingbing Suo +1
As an approximation to SDSCI [static-dynamic-static (SDS) configuration interaction (CI), a minimal MRCI; Theor. Chem. Acc. 133, 1481 (2014)], SDSPT2 [Mol. Phys. 115, 2696 (2017)]…
Enhancing carrier transfer properties of Na-rich anti-perovskites, Na4OM2 with tetrahedral anion groups: an evaluation through first-principles computational analysis
Shenglin Xu, Qinfu Zhao, Ronglan Zhang +2
The practical application of Na-based solid-state electrolytes (SSEs) is limited by their low level of conduction. To evaluate the impact of tetrahedral anion groups on carrier mig…
Coordination Engineering in Zirconium-Nitrogen-Functionalized Materials for N2 Reduction: A First-Principles Simulation
Jianpeng Guo, Hao Luo, Qinfu Zhao +5
Coordination engineering was employed to optimize the coordination environment of the Zr atom anchored on the porphyrins (PP). Five promising ZrPP-A candidates as electrocatalysts…
GUGA-based MRCI approach with Core-Valence Separation Approximation (CVS) for the calculation of the Core-Excited States of molecules
Qi Song, Baoyuan Liu, Junfeng Wu +4
We develop and demonstrate how to use the GUGA-based MRCISD with Core-Valence Separation approximation (CVS) to compute the core-excited states. Firstly, perform a normal SCF or va…
Investigating properties of heavy and superheavy atomic systems with configurations
H. X. Liu, Y. M. Yu, B. B. Suo +2
We have investigated energies and spectroscopic properties such as lifetimes, factors, and hyperfine structure constants of the neutral atoms P through Mc belonging to Group-…
Highly Charged Ion (HCI) Clocks: Frontier candidates for testing variation of fine-structure constant
Yan-Mei Yu, B. K. Sahoo, Bing-Bing Suo
Attempts are made to unify gravity with the other three fundamental forces of nature. As suggested by higher dimensional models, this unification may require space and time variati…
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…
Theoretical Study of the Anisotropy Spectra of the Valine Zwitterion and Glyceraldehyde
Jie Su, Bingbing Suo, Patrick Cassam-Chenaï
The electronic absorption (EA), circular dichroism (ECD), and anisotropy spectra of the L-valine zwitterion and D-glyceraldehyde are calculated by time-dependent density functional…
Finite field calculations of static polarizabilities and hyperpolarizabilities of In and Sr
Yan-mei Yu, Bing-bing Suo, Hui-hui Feng +2
The finite field calculations are performed for two heavy frequency-standard candidates In and Sr. The progressive hierarchy of electron correlations is implemented by the rela…
Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide
Bingbing Suo, Yan-Mei Yu, Huixian Han
We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit comp…
Finite-field calculation of the polarizabilities and hyperpolarizabilities of Al
Yan-mei Yu, Bing-bing Suo, Heng Fan
In this study, accurate static dipole polarizability and hyperpolarizability are calculated for Al ground state 3s S and excited state P wi…