伪势和交换相关函数不兼容导致 DFT 计算的固体力学和结构特性的不确定性

arXiv - PHYS - Computational Physics Pub Date : 2024-08-07 DOI:arxiv-2408.03835

Marcin Maździarz

{"title":"伪势和交换相关函数不兼容导致 DFT 计算的固体力学和结构特性的不确定性","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":"{\"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}","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

摘要

对于为特定交换相关（XC）函数构建的伪势，需求量远远超过供给量，因此必须使用常见的伪势。目前可用的 XC 函数即使没有上千个，也有数百个之多，而且大多数伪势都是为 LDA 和 PBE 生成的。本研究的目的是找出在这种不一致的情况下，用DFT 计算晶体的机械和结构性质（晶格常数、内聚能、弹性常数和体积模量）时的误差。此外，本研究还旨在以一致的方式估算常用 XC 函数（LDA、PBE、PBEsol 和 SCAN）在这些计算中的性能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals

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.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

arXiv - PHYS - Computational Physics

自引率

0.00%

发文量