{"title":"伪势和交换相关函数的不兼容性导致 DFT 计算的固体力学和结构特性的不确定性","authors":"Marcin Maździarz*, ","doi":"10.1021/acs.jctc.4c0103610.1021/acs.jctc.4c01036","DOIUrl":null,"url":null,"abstract":"<p >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 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, surface energy, elastic constants, and bulk modulus) of crystals calculated by DFT with such inconsistency. Additionally, this study aims to estimate the performance of popular XC functionals (LDA, PBE, PBEsol, and SCAN) for these calculations in a consistent manner.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":null,"pages":null},"PeriodicalIF":8.3000,"publicationDate":"2024-10-24","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\":\"10.1021/acs.jctc.4c0103610.1021/acs.jctc.4c01036\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >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 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, surface energy, elastic constants, and bulk modulus) of crystals calculated by DFT with such inconsistency. Additionally, this study aims to estimate the performance of popular XC functionals (LDA, PBE, PBEsol, and SCAN) for these calculations in a consistent manner.</p>\",\"PeriodicalId\":5,\"journal\":{\"name\":\"ACS Applied Materials & Interfaces\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":8.3000,\"publicationDate\":\"2024-10-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ACS Applied Materials & Interfaces\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jctc.4c01036\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Materials & Interfaces","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jctc.4c01036","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
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 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, surface energy, elastic constants, and bulk modulus) of crystals calculated by DFT with such inconsistency. Additionally, this study aims to estimate the performance of popular XC functionals (LDA, PBE, PBEsol, and SCAN) for these calculations in a consistent manner.
期刊介绍：
ACS Applied Materials & Interfaces is a leading interdisciplinary journal that brings together chemists, engineers, physicists, and biologists to explore the development and utilization of newly-discovered materials and interfacial processes for specific applications. Our journal has experienced remarkable growth since its establishment in 2009, both in terms of the number of articles published and the impact of the research showcased. We are proud to foster a truly global community, with the majority of published articles originating from outside the United States, reflecting the rapid growth of applied research worldwide.
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