Quadrupole polarizabilities and Sternheimer antishielding factors in the density functional theory

1982 ◽  
Vol 60 (2) ◽  
pp. 210-221 ◽  
Author(s):  
M. J. Stott ◽  
E. Zaremba ◽  
D. Zobin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Local Density ◽  
Closed Shell ◽  
Energy Functional ◽  
Functional Theory ◽  
Hartree Fock ◽  
Shielding Factor ◽  
The Density Functional Theory

The quadrupole polarizability and Sternheimer antishielding factor have been calculated for selected closed-shell atoms and ions using the density functional theory. In most cases, the results agree favourably with coupled Hartree–Fock calculations. However, for atoms with valence (d-shells the local density approximation used in the calculations is found to be inadequate. Our results suggest that refinements to the exchange-correlation energy functional are required in order to obtain accurate values for the polarizability and shielding factor of (d-shell atoms within a density functional approach.

scholarly journals Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

2018 ◽  
Vol 20 (27) ◽  
pp. 18844-18849 ◽  
Author(s):  
Hengxin Tan ◽  
Yuanchang Li ◽  
S. B. Zhang ◽  
Wenhui Duan
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
Optimal Choice ◽  
Functional Theory ◽  
Hartree Fock ◽  
Local Density Functional Theory ◽  
Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

ELECTRONIC AND DYNAMICAL PROPERTIES OF MgB2 AND RELATED COMPOUNDS

2002 ◽  
Vol 16 (11n12) ◽  
pp. 1563-1569 ◽  
Author(s):  
G. PROFETA ◽  
A. CONTINENZA ◽  
F. BERNARDINI ◽  
G. SATTA ◽  
S. MASSIDDA
Keyword(s):  
Density Functional Theory ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Superconducting Properties ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dynamical Properties ◽  
Related Compounds

We report a detailed study of the electronic and dynamical properties of MgB2 , BeB2 and of the AlMgB4 superlattice, within the local density approximation to the density functional theory. On the basis of our results we discuss the superconducting properties of these systems, and point to the high T c in MgB2 as a fortunate combination of events.

QUASILOCAL DENSITY FUNCTIONAL THEORY FOR NUCLEI INCLUDING PAIRING CORRELATIONS

2007 ◽  
Vol 16 (02) ◽  
pp. 249-262 ◽  
Author(s):  
X. VIÑAS ◽  
V. I. TSELYAEV ◽  
V. B. SOUBBOTIN ◽  
S. KREWALD
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Equations Of Motion ◽  
Mean Field ◽  
Field Operator ◽  
Functional Theory ◽  
Hartree Fock ◽  
Orbit Potential ◽  
The Density Functional Theory ◽  
Pairing Correlations

We propose first a generalization of the Density Functional Theory leading to single-particle equations of motion with a quasilocal mean-field operator containing a position-dependent effective mass and a spin-orbit potential. Ground-state properties of doubly magic nuclei are obtained within this framework using the Gogny D1S force and compared with the exact Hartree-Fock values. Next, extend the Density Functional Theory to include pairing correlations without formal violation of the particle-number condition. This theory, which is nonlocal, is simplified by a suitable quasilocal reduction. Some calculations to show the ability of this theory are presented.

scholarly journals BEYOND DENSITY FUNCTIONAL THEORY: THE DOMESTICATION OF NONLOCAL POTENTIALS

2004 ◽  
Vol 18 (02n03) ◽  
pp. 73-82 ◽  
Author(s):  
ROBERT K. NESBET
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Mean Field Theory ◽  
Mean Field ◽  
Energy Functional ◽  
Functional Theory ◽  
Large Molecules ◽  
Cellular Method ◽  
Nonlocal Potentials

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned. This review summarizes motivation for extending current DFT to include nonlocal one-electron potentials, and proposes methodology for implementation of the theory. The theoretical model, orbital functional theory (OFT), is shown to be exact in principle for the general N-electron problem. In practice it must depend on a parametrized correlation energy functional. Functionals are proposed suitable for short-range Coulomb-cusp correlation and for long-range polarization response correlation. A linearized variational cellular method (LVCM) is proposed as a common formalism for molecules and solids. Implementation of nonlocal potentials is reduced to independent calculations for each inequivalent atomic cell.

Calculation of the second electron affinities of atoms

1990 ◽  
Vol 68 (9) ◽  
pp. 1585-1589 ◽  
Author(s):  
Yufei Guo ◽  
M. A. Whitehead
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Energy Functional ◽  
The Self ◽  
Electron Affinities ◽  
Functional Theory ◽  
Sphere Radius ◽  
Generalized Exchange

The second electron affinities of the atoms helium to krypton are calculated using the self-interaction corrected generalized exchange local-spin-density functional theory with the correlation energy functional. The dependence of the second electron affinities of the elements O, S, and Se on the Watson sphere radius is discussed. The present results are compared with other theoretical values and experimental data for the elements helium through krypton. Keywords: second electron affinity, density functional theory.

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