Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems

Abstract

Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the exchange-correlation energy functional. Furthermore, the need for properly describing current-carrying states represents an additional challenge for the development of approximate functionals. In order to make progress along these directions, we show that simple and efficient expressions for the exchange energy can be obtained by considering the short-range behavior of the one-body spin-density matrix. Applications to several two-dimensional systems confirm the excellent performance of the derived approximations, and verify the gauge-invariance requirement to be of great importance for dealing with current-carrying states.

References in corpus (7)

• Testing of two-dimensional local approximations in the current-spin and spin-density-functional theories
• Collapse of the Electron Gas to Two Dimensions in Density Functional Theory
• Exchange-energy functionals for finite two-dimensional systems
• Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory
• Density gradients for the exchange energy of electrons in two dimensions
• Correlation energy of two-dimensional systems: Toward non-empirical and universal modeling
• Local correlation functional for electrons in two dimensions

Cited by in corpus (9)

• Orbital-free energy functional for electrons in two dimensions
• Parameter-free density functional for the correlation energy in two dimensions
• Laplacian-level density functionals for the exchange-correlation energy of low-dimensional nanostructures
• Semi-local density functional for the exchange-correlation energy of electrons in two dimensions
• First-principles quantum corrections for carrier correlations in double-layer two-dimensional heterostructures
• Exchange torque in noncollinear spin density functional theory with a semilocal exchange functional
• Colle-Salvetti-type local density functional for the exchange-correlation energy in two dimensions
• Current density functional framework for spin-orbit coupling: Extension to periodic systems
• Density-functional approach to the band gaps of finite and periodic two-dimensional systems