scholarly journals One-Step Treatment of Spin–Orbit Coupling and Electron Correlation in Large Active Spaces

2017 ◽  
Vol 14 (1) ◽  
pp. 154-165 ◽  
Author(s):  
Bastien Mussard ◽  
Sandeep Sharma
Keyword(s):  
Electron Correlation ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
One Step

Atomic-scale Evidence of Local Kondo Scattering in a 4d-electron Ruthenate Ultrathin Film

2021 ◽  
Author(s):  
Chuangye Song ◽  
Tao Bo ◽  
Xin Liu ◽  
Pengjie Guo ◽  
Sheng Meng ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Oxide ◽  
Surface Structure ◽  
Electron Correlation ◽  
Transition Metal Oxide ◽  
Orbit Coupling ◽  
Atomic Scale ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Reconstructed Surface

Perovskite SrRuO3 is a unique 4d transition metal oxide with coexisting spin-orbit coupling (SOC) and electron-electron correlation. However, intrinsic, non-reconstructed surface structure of SrRuO3 has not been reported so far....

Low-lying states of MX2 (M = Ag, Au; X = Cl, Br and I) with coupled-cluster approaches: effect of the basis set, high level correlation and spin–orbit coupling

2020 ◽  
Vol 22 (45) ◽  
pp. 26178-26188
Author(s):  
Xingxing Pang ◽  
Minggang Guo ◽  
Zhifan Wang ◽  
Fan Wang
Keyword(s):  
Electron Correlation ◽  
Orbit Coupling ◽  
Basis Set ◽  
Coupled Cluster ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Jahn Teller ◽  
High Level ◽  
Correlation Level

Spin–orbit coupling, electron correlation level and basis set are important in describing Renner–Teller and pseudo-Jahn–Teller effects and properties of MX2.

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