Kinetic-energy density functionals with nonlocal terms with the structure of the Thomas-Fermi functional
Creators
- 1. Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia (UNED), Apartado 60.141, E-28080 Madrid (Spain)
Description
We study two families of approximate nonlocal kinetic-energy functionals that include a full von Weizsaecker functional, and that have nonlocal terms with the mathematical structure of the Thomas-Fermi functional. The functionals recover the exact kinetic energy and the linear response function of a homogeneous electron system. The first family is a generalization of a successful previous nonlocal functional. The second family is proposed in the paper, and is designed to obtain functionals suitable for use in both localized and extended systems. Furthermore, this family has been designed to be evaluated by a single integration in momentum space when a constant reference density is used. The atomic total kinetic energies are in good agreement with the exact calculations. The kinetic-energy density corresponding to each functional has been assessed to control its quality. The results show that, in general, these functionals behave better than both the Thomas-Fermi and all semilocal generalized gradient approximation functionals when describing the kinetic-energy density of atoms, providing a better description of the nonlocal effects of the kinetic energy of electron systems
Additional details
Identifiers
Publishing Information
- Journal Title
- Physical Review. A
- Journal Volume
- 76
- Journal Issue
- 5
- Journal Page Range
- p. 052504-052504.11
- ISSN
- 1050-2947
- CODEN
- PLRAAN
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39049909
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- APPROXIMATIONS; ATOMS; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRONS; FUNCTIONALS; KINETIC ENERGY; RESPONSE FUNCTIONS; THOMAS-FERMI MODEL
- Descriptors DEC
- ATOMIC MODELS; CALCULATION METHODS; ELEMENTARY PARTICLES; ENERGY; FERMIONS; FUNCTIONS; LEPTONS; MATHEMATICAL MODELS; PHYSICAL PROPERTIES; VARIATIONAL METHODS
Optional Information
- Notes
- (c) 2007 The American Physical Society