Nonlocal kinetic energy functionals by functional integration

Kinetic - energy functionals studied by surface calculations

Nonlocal orbital-free kinetic energy density functional for semiconductors

We propose a nonlocal kinetic energy density functional KEDF for semiconductors based on the expected asymptotic behavior of its susceptibility function. The KEDF’s kernel depends on both the electron density and the reduced density gradient, with an internal parameter formally related to the material’s static dielectric constant. We determine the accuracy of the KEDF within orbital-free densit...

Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy

From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is fully nonlocal. This functional is self-interaction free and yields energy densities within the definition of the electrostatic potential of the exchange-correl...

Density functional theory with approximate kinetic energy functionals applied to hydrogen bonds

Applicability of the approximate kinetic energy functionals to study hydrogen-bonded systems by means of the formalism of Kohn–Sham equations with constrained electron density KSCED Cortona, Phys. Rev. B 44, 8454 1991 ; Wesołowski and Warshel, J. Phys. Chem. 97, 805

Recent advances in developing orbital - free kinetic energy functionals

V.V. Karasiev, R.S. Jones, S.B. Trickey and Frank E. Harris Centro de Química, Instituto Venezolano de Investigaciones Científicas IVIC, Apartado 21827, Caracas 1020-A, Venezuela and Quantum Theory Project, Departments of Physics and of Chemistry, University of Florida Gainesville, FL 32611, USA; Dept. of Physics, Loyola College in Maryland 4501 N. Charles Street, Baltimore, MD 21210; Quantum T...