Development of spin-orbit coupling for stochastic configuration interaction techniques

2017 ◽  
Vol 39 (6) ◽  
pp. 319-327 ◽  
Author(s):  
Paul Murphy ◽  
Jeremy P. Coe ◽  
Martin J. Paterson
Keyword(s):  
Configuration Interaction ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interaction Techniques

Configuration interaction studies on the spectroscopic properties of PbO including spin–orbit coupling

2016 ◽  
Vol 25 (7) ◽  
pp. 073101 ◽  
Author(s):  
Wang Luo ◽  
Rui Li ◽  
Zhiqiang Gai ◽  
RuiBo Ai ◽  
Hongmin Zhang ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Spectroscopic Properties ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interaction Studies

An efficient implementation of spin-orbit coupling within the framework of semiempirical orthogonalization-corrected method for ultrafast intersystem crossing dynamics

2021 ◽  
Author(s):  
Jie Liu ◽  
Zhenggang Lan ◽  
Jinlong Yang
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Efficient Implementation ◽  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit

We implement spin-orbit couplings (SOC) within the framework of semiempirical orthogonalization-corrected methods (OMx). The excited-state wavefunction is generated from configuration interaction with single excitations (CIS). The SOC Hamiltonian in terms...

scholarly journals Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradients

2019 ◽  
Vol 150 (1) ◽  
pp. 014106 ◽  
Author(s):  
Nicole Bellonzi ◽  
Gregory R. Medders ◽  
Evgeny Epifanovsky ◽  
Joseph E. Subotnik
Keyword(s):  
Configuration Interaction ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Investigation of the multiplet structures and crystal field effects of a TiO6 3d 1 cluster based on configuration interaction calculations

2017 ◽  
Vol 50 (2) ◽  
pp. 576-584 ◽  
Author(s):  
Meng Wu ◽  
Jin-Cheng Zheng ◽  
Hui-Qiong Wang
Keyword(s):  
Charge Transfer ◽  
Crystal Field ◽  
Configuration Interaction ◽  
Local Density ◽  
Orbit Coupling ◽  
Crystal Field Splitting ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transfer Energy ◽  
Field Splitting

Configuration interaction cluster calculation can effectively reproduce the experimentally measured Ti L 23-edge absorption spectrum for the TiO6 cluster LaTiO3. A further investigation of the hybridization strength and charge-transfer energy effects on the multiplet structures suggests that LaTiO3 should be classified as an intermediate state between the charge-transfer and Mott–Hubbard regimes. Detailed temperature-dependent simulations of absorption spectra support the lifting of Ti t 2g orbital degeneracy and crystal field splitting. The spin–orbit coupling scenario is ruled out, even though 3d spin–orbit coupling can reproduce the experimental spectrum without including temperature. A combined polarization- and crystal-field-splitting-dependent analysis indicates asymmetric ΔCF–orbital interactions for the TiO6 cluster [Ti3+:3d 1(t 2g 1)], different from the orbital–lattice interactions reported for the NiO6 cluster [Ni3+:3d 7(t 2g 6 eg 1)]. The orbital polarization is defined in terms of the normalized electron occupancies in orbitals with xy and xz(yz) symmetries, and nearly complete orbital polarization (more than 75%) is observed, indicating strongly reduced orbital fluctuations due to the correlation effects. This is consistent with the density of states for titanates based on local density approximation plus dynamical mean-field theory calculations.

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