Publication

Core spin-polarization correction in pseudopotential-based electronic structure calculations

Ursula Röthlisberger, Lothar Helm, Oleg Yazyev, Ivano Tavernelli
2005
Journal Articles

Abstract

A simple scheme for the evaluation of the core spin-polarization contribution within pseudopotential electronic structure methods is proposed. The method uses a reconstruction of the all-electron wave functions and the frozen valence spin-d. approxn. to solve the Kohn-Sham equations for core electrons only. The core contribution to the spin-d. at the point of the nucleus corrects for the leading error in the Fermi contact hyperfine coupling consts. within pseudopotential-based electronic structure calcns. The correction is implemented in the framework of pseudopotential plane-wave d. functional theory. Comparison with all-electron STO calcns. on a no. of mol. radicals contg. first-row elements proves the accuracy of this approach. [on SciFinder (R)]

Official source

https://infoscience.epfl.ch/entities/publication/1e9ed9fd-c589-4a12-96fe-8e90d057c0da

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Ursula Röthlisberger, Lothar Helm, Oleg Yazyev, Ivano Tavernelli
2005
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/1e9ed9fd-c589-4a12-96fe-8e90d057c0da

About this result

Related concepts (24)

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Electronic band structure

In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.

Electron

The electron (_Electron or _beta-) is a subatomic particle with a negative one elementary electric charge. Electrons belong to the first generation of the lepton particle family, and are generally thought to be elementary particles because they have no known components or substructure. The electron's mass is approximately 1/1836 that of the proton. Quantum mechanical properties of the electron include an intrinsic angular momentum (spin) of a half-integer value, expressed in units of the reduced Planck constant, ħ.

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