Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
{"title":"Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals","authors":"Marcin Maździarz","doi":"arxiv-2408.03835","DOIUrl":null,"url":null,"abstract":"The demand for pseudopotentials constructed for a given exchange-correlation\n(XC) functional far exceeds the supply, necessitating the use of those commonly\navailable. The number of XC functionals currently available is in the hundreds,\nif not thousands, and the majority of pseudopotentials have been generated for\nthe LDA and PBE. The objective of this study is to identify the error in the\ndetermination of the mechanical and structural properties (lattice constant,\ncohesive energy, elastic constants, and bulk modulus) of crystals calculated by\nDFT with such inconsistency. Additionally, the study aims to estimate the\nperformance of popular XC functionals (LDA, PBE, PBEsol, and SCAN) for these\ncalculations in a consistent manner.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv - PHYS - Computational Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/arxiv-2408.03835","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
The demand for pseudopotentials constructed for a given exchange-correlation
(XC) functional far exceeds the supply, necessitating the use of those commonly
available. The number of XC functionals currently available is in the hundreds,
if not thousands, and the majority of pseudopotentials have been generated for
the LDA and PBE. The objective of this study is to identify the error in the
determination of the mechanical and structural properties (lattice constant,
cohesive energy, elastic constants, and bulk modulus) of crystals calculated by
DFT with such inconsistency. Additionally, the study aims to estimate the
performance of popular XC functionals (LDA, PBE, PBEsol, and SCAN) for these
calculations in a consistent manner.
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