scholarly journals The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules

1996 ◽  
Vol 105 (15) ◽  
pp. 6505-6516 ◽  
Author(s):  
E. van Lenthe ◽  
J. G. Snijders ◽  
E. J. Baerends
Keyword(s):  
Relativistic Effects ◽  
Closed Shell ◽  
Zero Order ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Regular Approximation

Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling

2011 ◽  
Vol 135 (3) ◽  
pp. 034115 ◽  
Author(s):  
Zheyan Tu ◽  
Dong-Dong Yang ◽  
Fan Wang ◽  
Jingwei Guo
Keyword(s):  
Closed Shell ◽  
Orbit Coupling ◽  
Coupled Cluster ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupled Cluster Theory ◽  
Cluster Theory

Closed-shell coupled-cluster theory with spin-orbit coupling

2008 ◽  
Vol 129 (6) ◽  
pp. 064113 ◽  
Author(s):  
Fan Wang ◽  
Jürgen Gauss ◽  
Christoph van Wüllen
Keyword(s):  
Closed Shell ◽  
Orbit Coupling ◽  
Coupled Cluster ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupled Cluster Theory ◽  
Cluster Theory

Quantum calculations of At-mediated halogen bonds: on the influence of relativistic effects

2018 ◽  
Vol 42 (13) ◽  
pp. 10510-10517 ◽  
Author(s):  
N. Galland ◽  
G. Montavon ◽  
J.-Y. Le Questel ◽  
J. Graton
Keyword(s):  
Halogen Bond ◽  
Relativistic Effects ◽  
Orbit Coupling ◽  
Quantum Calculations ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Halogen Bonds

If astatine is generally a stronger halogen-bond donor than iodine, an inversion is sometimes observed owing to the spin–orbit coupling.

scholarly journals An ab initio two-component relativistic method including spin–orbit coupling using the regular approximation

2000 ◽  
Vol 113 (10) ◽  
pp. 4052-4059 ◽  
Author(s):  
S. Faas ◽  
J. H. van Lenthe ◽  
A. C. Hennum ◽  
J. G. Snijders
Keyword(s):  
Ab Initio ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Regular Approximation ◽  
Two Component

Ground state properties of actinide dioxides: A self-consistent Hubbard U approach with spin orbit coupling

2017 ◽  
Vol 06 (01) ◽  
pp. 1750006 ◽  
Author(s):  
A. Bouasria ◽  
A. Zaoui ◽  
S. Ait Abderrahmane ◽  
S. Kacimi ◽  
A. Boukortt ◽  
...  
Keyword(s):  
Magnetic Phase ◽  
Relativistic Effects ◽  
Coulomb Repulsion ◽  
Band Gaps ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Electronic Density ◽  
Spin Orbit Interactions ◽  
Good Agreement

Using Perdew–Burke–Ernzerhof [Formula: see text] formalism, we present a systematic study of the magnetic phase stability, mechanical properties, electronic density of states and band gaps of actinide dioxides ([Formula: see text]). Relativistic effects are also considered via the spin orbit coupling. The [Formula: see text] electrons behavior has been investigated as a function of the Coulomb repulsion [Formula: see text]. Lattice parameters, elastic constants and band gaps of [Formula: see text] are consistently in good agreement with the available experimental data. From [Formula: see text] calculations, all [Formula: see text] are found to be semiconductors or insulators. Our results show that the strong correlation treatment by the Coulomb potential and the spin orbit interactions are necessary to predict the accurate electronic structure of this series of materials.

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