Uncertainty of DFT Calculated Mechanical and Structural Properties of Solids due to Incompatibility of Pseudopotentials and Exchange–Correlation Functionals
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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.
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Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere.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.
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