Acharya, P K Bartolotti, L J Sears, S B Parr, R G
Published in
Proceedings of the National Academy of Sciences of the United States of America
A functional is proposed for representing the electronic kinetic energy of the ground state of an N-electron atom or ion in terms of its electron density, [Formula: see text] Here T(w) is the Weizsacker quantity ((1/8))integral(nablarho.nablarho/rho)dtau and T(0) is the Thomas-Fermi quantity C(F) integral rho(5 / 3)dtau. From Hartree-Fock data on 5...
Parr, R G Chen, M B
Published in
Proceedings of the National Academy of Sciences of the United States of America
Circulant orbitals varphi(n) for a closed-shell system are the orbitals obtained when the N canonical orthonormal Hartree-Fock orbitals lambda([unk]) are subjected to a unitary transformation which is the discrete Fourier transformation: varphi(n) = 1/ radicalN Sigma([unk])lambda([unk])omega((n-1)([unk]-1)), where omega = exp(2pii/N). Electron dens...
Parr, R G Ghosh, S K
Published in
Proceedings of the National Academy of Sciences of the United States of America
The classical Thomas-Fermi theory of the electrons in an atom is amended in a manner that produces continuity of the electron density rho. This is done by imposing the constraint that e(-2kr) [unk](2) rho dr should be finite, with k determined by the nuclear cusp condition, followed or preceded by an optimum coordinate scaling. Electron densities a...
Böbel, G. Longinotti, A. Fumi, F.G.
The dipole polarizability of rare gas atoms, positive alkali ions and negative halogen ions has been calculated in the local density approximation (LDA) to the density functional theory, corrected for the self-interaction error. The results for the rare gas atoms and the alkali ions are within a few percent of the values obtained by ab initio confi...
Vázquez, G.J. Magaña, L.F.
We calculated the interionic potentials for aluminium and lithium from first principle pseudopotentials. We constructed these pseudopotentials from the induced electron densities around an aluminium nucleus and around a lithium nucleus respectively. Then we calculated the phonon dispersion curves and the elastic constants. We repeated the whole cal...
Cortona, P. Böbel, G. Fumi, F.G.
We report values for the electron affinities of the light atoms (Z
Kohn, W. Gross, E.K.U. Oliveira, L.N.
A current-density functional theory for superconductors in a magnetic field is developed. The formalism results in a set of self-consistent Kohn-Sham equations to be solved, in a second self-consistency loop, with Maxwell's equations for the vector potential.
Cortona, P. Böbel, G. Fumi, F.G.
The stability of the negative Ca and Sc ions is discussed in the framework of the density functional theory, and the role of a self-interaction correction for the correlation energy is examined. We conclude that the approximations currently in use do not accurately describe the intershell exchange and correlation.
wang, jq zq, gu wang, bs mf, li acad, jq r wang
We successfully applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Ab initio pseudopotential method was adopted to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies. To evaluate dynamical effects of screen...
wang, jq zq, gu mf, li
We have applied the Green-function method in the GW approximation to calculate quasiparticle energies for the semiconductors GaP and GaAs. Good agreement between the calculated excitation energies and the experimental results was achieved. We obtained calculated direct band gaps of GaP and GaAs of 2.93 and 1.42 eV, respectively, in comparison with ...
