Universal correction for the Becke-Johnson exchange potential

Abstract

The Becke-Johnson exchange potential [J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form the potential may dramatically fail in systems with non-Coulombic external potentials, or in the presence of external magnetic or electric fields. Here, we provide a system-independent correction to the Becke-Johnson approximation by (i) enforcing its gauge invariance and (ii) making it exact for any single-electron system. The resulting approximation is then better designed to deal with current-carrying states, and recovers the correct asymptotic behavior for systems with any number of electrons. Tests of the resulting corrected exchange potential show very good results for a Hydrogen chain in an electric field and for a four-electron harmonium in a magnetic field.

References in corpus (7)

• Time-dependent electron localization function
• Kohn-Sham Exchange Potential for a Metallic Surface
• Exchange-energy functionals for finite two-dimensional systems
• Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory
• Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems
• Correlation energy of two-dimensional systems: Toward non-empirical and universal modeling
• Electron localization function for two-dimensional systems

Cited by in corpus (21)

• Libxc: a library of exchange and correlation functionals for density functional theory
• Band widths and gaps from the Tran-Blaha functional : Comparison with many-body perturbation theory
• Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods
• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
• Accurate and efficient approximation to the optimized effective potential for exchange
• Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
• Comparison between exact and semilocal exchange potentials: An all-electron study for solids
• Becke-Johnson-type exchange potential for two-dimensional systems
• Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory
• Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels
• First-principles simulation of the optical response of bulk and thin-film α-quartz irradiated with an ultrashort intense laser pulse
• Self-interaction effects on charge-transfer collisions
• From Density Response to Energy Functionals and Back: An ab initio perspective on Matter Under Extreme Conditions
• Database-driven High-Throughput Calculations and Machine Learning Models for Materials Design
• Approximations to the exact exchange potential: KLI versus semilocal
• Exchange torque in noncollinear spin density functional theory with a semilocal exchange functional
• Current density functional framework for spin-orbit coupling: Extension to periodic systems
• Nonlinear photomagnetization in insulators
• 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