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

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, surface 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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References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Advanced capabilities for materials modelling with Quantum ESPRESSO

Cited by in corpus (1)

• Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters