Comparison between exact and semilocal exchange potentials: An all-electron study for solids

Abstract

The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu${}_2$O, and NiO). This is done in the framework of the linearized augmented plane-wave method, which allows for a very accurate all-electron solution of electronic structure problems in solids. In order to assess the ability of the semilocal potentials to approximate the EXX-OEP, we considered the EXX total energy, electronic structure, electric-field gradient, and magnetic moment. An attempt to parameterize a semilocal exchange potential is also reported.

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Cited by in corpus (10)

• Local modified Becke-Johnson exchange-correlation potential for interfaces, surfaces, and two-dimensional materials
• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
• Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue
• Database-driven High-Throughput Calculations and Machine Learning Models for Materials Design
• Approximations to the exact exchange potential: KLI versus semilocal
• Energetics of the AK13 Semi-Local Kohn-Sham Exchange Energy Functional
• Ionization Potentials and Fundamental Gaps in Atomic Systems from the Ensemble-DFT Approach
• On the challenge to improve the density response with unusual gradient approximations
• Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface