Showing papers on "Orbital-free density functional theory published in 1980"

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

Abstract: We assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density a...

A one‐to‐one mapping between one‐particle densities and some n‐particle ensembles

Abstract: A one‐to‐one mapping between the one‐particle densities and a particular set of n‐particle ensembles is constructed. The construction entails simultaneous minimization of the energy and minimization of the L2‐norm over the set of ensembles which yield a given density. Differences between the present approach to density functional theory and other approaches, such as Kohn–Sham theory (Ref. 12) and Thomas–Fermi–Dirac–Weizsacker theory (Ref.13) are emphasized. The Levy density functional may be decomposed into kinetic and electron–electron interaction components.

Atomic electronegativity from density functional theory

Abstract: The atomic electronegativity, identified with the chemical potential of energy density functional theory, has been studied by using approximate functionals containing gradient corrections to the kinetic energy. The electronegativity has been found to be related to the asymptotic behavior of the electron density in the free atom. By requiring good agreement between the density functional electronegativity and the Mulliken scale we suggest that the Weizsacker coefficient (λ=1/8) in the gradient term is more accurate than the Kirzhnits coefficient (λ=1/72) for the valence electrons and then for chemical binding studies.

Computational Condensed Matter Physics: Progress and Prospects

Abstract: Received on: 12/3/2009; Accepted on:8/10/2009 Abstract: Computational condensed matter physics is nowadays a highly developed field of research, in terms of basic theory, algorithms and applications. Providing a comprehensive account of this subject is hence far beyond the scope of any review article. Therefore, I will introduce this subject through a set of examples taken from my recent research work, which touch upon some important developments in this field. These developments are the exact exchange formalism within Kohn-Sham density functional theory, combined exact exchange and many-body quasiparticle approach (for highly accurate band structure calculations), and maximally localized Wannier functions. The theoretical background of the above approaches in addition to the density functional perturbation theory (used to calculate the phonon spectra and other related physical properties of solids) will be briefly described, and representative results are shown to demonstrate the accuracy and predictive power of these theoretical approaches.

Asymptotic forms of atomic scattering factors and momentum densities

Abstract: Within the framework of the nonrelativistic Schrodinger equation, the Coulomb field case is used to assess the range of validity of the Thomas–Fermi statistical theory of atoms. In particular, attention is focused on (a) the x-ray scattering factor, which is the Fourier transform of the electron density; and (b) the momentum density. In each case the predictions of the statistical theory are compared with the exact results for the Coulomb potential. These can conveniently be calculated using earlier work of Fock. Some assessment is also made of the accuracy of the statistical approximation for the kinetic energy density; this is of interest in connection with the density functional approach. Finally, some brief comments are made on the relation between the self-consistent Thomas–Fermi method and the Hartree theory for atoms.