Accuracy and Precision in Electronic Structure Computation: Wien2k and FPLO
dc.bibliographicCitation.firstPage | 28 | |
dc.bibliographicCitation.issue | 2 | |
dc.bibliographicCitation.journalTitle | Computation : open access journal | eng |
dc.bibliographicCitation.volume | 10 | |
dc.contributor.author | Richter, Manuel | |
dc.contributor.author | Kim, Seo-Jin | |
dc.contributor.author | Koepernik, Klaus | |
dc.contributor.author | Rosner, Helge | |
dc.contributor.author | Möbius, Arnulf | |
dc.date.accessioned | 2022-07-13T06:33:14Z | |
dc.date.available | 2022-07-13T06:33:14Z | |
dc.date.issued | 2022 | |
dc.description.abstract | Electronic structure calculations in the framework of density functional theory are based on complex numerical codes which are used in a multitude of applications. Frequently, existing experimental information is used as a gauge for the reliability of such codes. However, their results depend both on the chosen exchange-correlation energy functional and on the specific numerical implementation of the Kohn-Sham equations. The only way to disentangle these two items is a direct comparison of two or more electronic structure codes. Here, we address the achievable numerical accuracy and numerical precision in the total energy computation of the two all-electron density-functional codes Wien2k and FPLO. Both codes are based on almost independent numerical implementations and largely differ in the representation of the Bloch wave function. Thus, it is a highly encouraging result that the total energy data obtained with both codes agree within less than 10−6. We here relate the term numerical accuracy to the value of the total energy E, while the term numerical precision is related to the numerical noise of E as observed in total energy derivatives. We find that Wien2k achieves a slightly higher accuracy than FPLO at the price of a larger numerical effort. Further, we demonstrate that the FPLO code shows somewhat higher precision, i.e., less numerical noise in E than Wien2k, which is useful for the evaluation of physical properties based on derivatives of E. | eng |
dc.description.version | publishedVersion | eng |
dc.identifier.uri | https://oa.tib.eu/renate/handle/123456789/9726 | |
dc.identifier.uri | https://doi.org/10.34657/8764 | |
dc.language.iso | eng | eng |
dc.publisher | Basel : MDPI | |
dc.relation.doi | https://doi.org/10.3390/computation10020028 | |
dc.relation.essn | 2079-3197 | |
dc.rights.license | CC BY 4.0 Unported | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.subject.ddc | 004 | |
dc.subject.other | Density functional theory | eng |
dc.subject.other | DFT codes | eng |
dc.subject.other | Electronic structure calculation | eng |
dc.subject.other | Numerical accuracy and precision | eng |
dc.title | Accuracy and Precision in Electronic Structure Computation: Wien2k and FPLO | eng |
dc.type | Article | eng |
dc.type | Text | eng |
tib.accessRights | openAccess | eng |
wgl.contributor | IFWD | ger |
wgl.subject | Physik | ger |
wgl.subject | Ingenieurwissenschaften | ger |
wgl.type | Zeitschriftenartikel | ger |
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