Uncertainty of DFT Calculated Mechanical and Structural Properties of Solids due to Incompatibility of Pseudopotentials and Exchange–Correlation Functionals

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2024-10-24 DOI:10.1021/acs.jctc.4c01036

Marcin Maździarz

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 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.

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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

为特定交换相关（XC）函数构建的伪势远远供不应求，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 DFT 计算的晶体机械和结构特性（晶格常数、内聚能、表面能、弹性常数和体积模量）的测定误差。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。

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.