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https://doi.org/10.1103/physre...
Article . 2018 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2018
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Microhartree precision in density functional theory calculations

Authors: Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia;

Microhartree precision in density functional theory calculations

Abstract

To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely unrelated numerical approaches, multi-resolution analysis (MRA) and linear combination of atomic orbitals, yield total energies of atoms with a mean deviation of 0.9~μHa and 0.2~μHa, respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of $α$-iron we demonstrate the capability of LAPW+lo of reaching μHa/atom precision also for periodic systems, which allows also for distinction between numerical precision and the accuracy of a given functional.

6 pages, 3 figures

Keywords

Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Computational Physics (physics.comp-ph), Physics - Computational Physics

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
27
Top 10%
Top 10%
Top 10%
Green