Generally contracted valence–core/valence basis sets for use with relativistic effective core potentials and spin–orbit coupling operators

2012 ◽  
Vol 1002 ◽  
pp. 24-30 ◽  
Author(s):  
Walter C. Ermler ◽  
Jeffrey L. Tilson
Keyword(s):  
Orbit Coupling ◽  
Basis Sets ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Valence Basis Sets ◽  
Effective Core Potentials

Accurate spectroscopic calculations on the X2Σ +, A2Π, and 22Σ + electronic states of the BeAr+ cation including spin-orbit coupling

2014 ◽  
Vol 92 (5) ◽  
pp. 397-405 ◽  
Author(s):  
Xiang Hong Niu ◽  
Wen Wen Shan ◽  
Shuai Wang ◽  
De Heng Shi
Keyword(s):  
Transition Probabilities ◽  
Coupling Effect ◽  
Dipole Moments ◽  
Orbit Coupling ◽  
Basis Sets ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transition Dipole ◽  
Complete Active Space ◽  
Condon Factors

The complete active space self-consistent field/internally contracted multireference configuration interaction calculations with the correlation-consistent basis sets have been made to characterize all of the states of BeAr+ cation, which are attributed to the first two dissociation channels. The effect on the potential energy curves by Davidson correction, core-valence correlation, and scalar relativistic corrections is included. The spin-orbit coupling effect is taken into account by the state interaction method with the Breit–Pauli Hamiltonian. Our calculations can provide some useful guidelines for the future experimental work of band system 22[Formula: see text]+1/2-X2[Formula: see text]+1/2. For the first time, the transition properties including Franck−Condon factors and transition dipole moments have been derived for all of the Ω states. Some transition probabilities and radiative lifetimes have been estimated.

scholarly journals An implementation of spin–orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi

2018 ◽  
Vol 9 ◽  
pp. 1015-1023 ◽  
Author(s):  
Sahar Pakdel ◽  
Mahdi Pourfath ◽  
J J Palacios
Keyword(s):  
Band Structure ◽  
Density Functional ◽  
Orbit Coupling ◽  
Basis Sets ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Gaussian Basis Sets ◽  
Nodal Structure ◽  
Band Structure Calculations ◽  
Structure Calculations

We present an implementation of spin–orbit coupling (SOC) for density functional theory band structure calculations that makes use of Gaussian basis sets. It is based on the explicit evaluation of SOC matrix elements, both the radial and angular parts. For all-electron basis sets, where the full nodal structure is present in the basis elements, the results are in good agreement with well-established implementations such as VASP. For more practical pseudopotential basis sets, which lack nodal structure, an ad-hoc increase of the effective nuclear potential helps to capture all relevant band structure variations induced by SOC. In this work, the non-relativistic or scalar-relativistic Kohn–Sham Hamiltonian is obtained from the CRYSTAL code and the SOC term is added a posteriori. As an example, we apply this method to the Bi(111) monolayer, a paradigmatic 2D topological insulator, and to mono- and multilayer Sb(111) (also known as antimonene), the former being a trivial semiconductor and the latter a topological semimetal featuring topologically protected surface states.

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