Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

28Citations
Citations of this article
8Readers
Mendeley users who have this article in their library.
Get full text

Abstract

We revise formal and numerical aspects of collinear and non-collinear density functional theories in the context of a two-component self-consistent treatment of spin-orbit coupling. Theoretical and numerical analyses of the non-collinear approaches confirm their ability to yield the proper collinear limit and provide rotational invariance of the total energy for functionals in the local-density or generalized-gradient approximations (GGAs). Calculations on simple molecules corroborate the formal considerations and highlight the importance of an effective screening algorithm to provide the sufficient level of numerical stability required for a rotationally invariant implementation of non-collinear GGA functionals. The illustrative calculations provide a first numerical comparison of both previously proposed non-collinear formulations for GGA functionals. The proposed screening procedure allows us to effectively deal with points of small magnetization, which would otherwise be problematic for the evaluation of the exchange-correlation energy and/or potential for non-collinear GGA functionals. Both previously suggested formulations for the non-collinear GGA are confirmed to be adequate for total energy calculations, provided that the screening is achieved on a sufficiently fine grid. All methods are implemented in the Crystal program.

References Powered by Scopus

Generalized gradient approximation made simple

175840Citations
N/AReaders
Get full text

Density-functional thermochemistry. III. The role of exact exchange

98606Citations
N/AReaders
Get full text

Toward reliable density functional methods without adjustable parameters: The PBE0 model

15526Citations
N/AReaders
Get full text

Cited by Powered by Scopus

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

148Citations
N/AReaders
Get full text

Current density functional framework for spin-orbit coupling

25Citations
N/AReaders
Get full text

Spin current density functional theory of Weyl semimetals

13Citations
N/AReaders
Get full text

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Cite

CITATION STYLE

APA

Desmarais, J. K., Komorovsky, S., Flament, J. P., & Erba, A. (2021). Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories. Journal of Chemical Physics, 154(20). https://doi.org/10.1063/5.0051447

Readers over time

‘21‘22‘23‘2402468

Readers' Seniority

Tooltip

Researcher 3

50%

PhD / Post grad / Masters / Doc 2

33%

Professor / Associate Prof. 1

17%

Readers' Discipline

Tooltip

Physics and Astronomy 3

43%

Chemistry 3

43%

Materials Science 1

14%

Save time finding and organizing research with Mendeley

Sign up for free
0