The LDA-1/2 method implemented in the exciting code

Ronaldo Rodrigues Pela; Andris Guļāns; Claudia Draxl

doi:10.1016/j.cpc.2017.07.015

The LDA-1/2 method implemented in the exciting code

Ronaldo Rodrigues Pela^*
, Andris Guļāns
, Claudia Draxl

^*Corresponding author for this work

Instituto Tecnológico de Aeronáutica
Humboldt University of Berlin
European Theoretical Spectroscopy Facility (ETSF)

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

Within the framework of density functional theory, the LDA-1/2 method is an alternative to hybrid functionals, capable of reaching similar accuracy in electronic-structure calculations, but at the computational cost of semilocal functionals. In this manuscript, we report the implementation of the LDA-1/2 method in the all-electron full-potential code exciting. We exemplify the performance of our implementation by calculating band gaps of semiconductors and highest occupied energy levels of atoms.

Original language	English
Pages (from-to)	263-268
Number of pages	6
Journal	Computer Physics Communications
Volume	220
DOIs	https://doi.org/10.1016/j.cpc.2017.07.015
Publication status	Published - Nov 2017
Externally published	Yes

OECD Field of Science

1.1 Mathematics

Keywords

Band gap
Corrections to electronic structure
Density-functional theory
Methods of electronic structure calculations
Quasiparticles

Access to Document

10.1016/j.cpc.2017.07.015

Cite this

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AU - Draxl, Claudia

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KW - Band gap

KW - Corrections to electronic structure

KW - Density-functional theory

KW - Methods of electronic structure calculations

KW - Quasiparticles

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