How well do self-interaction corrections repair the over-estimation of molecular polarizabilities in density functional calculations?

Density Functional ◽

Generalized Gradient ◽

Local Spin ◽

Molecular Polarizabilities

We examine the effect of removing self-interaction error (SIE) on the calculation of molecular polarizabilities in the local spin density (LSDA) and generalized gradient approximations (GGA). To this end, we...

The electronic structures of uranium borides from local spin density functional calculations

International Journal of Inorganic Materials ◽

10.1016/s1466-6049(00)00006-4 ◽

2000 ◽

Vol 2 (1) ◽

pp. 43-51 ◽

Cited By ~ 11

Author(s):

S.F. Matar ◽

J. Etourneau

Keyword(s):

Spin Density ◽

Electronic Structures ◽

Density Functional ◽

Chemical bonding and magnetism in the ternary germanides UT2Ge2 (T = 3d transition metal) from local spin density functional calculations

Journal of Magnetism and Magnetic Materials ◽

10.1016/s0304-8853(97)00147-9 ◽

1997 ◽

Vol 174 (3) ◽

pp. 219-235 ◽

Cited By ~ 12

Author(s):

S.F. Matar ◽

V. Eyert ◽

A. Mavromaras ◽

S. Najm ◽

B. Chevalier ◽

...

Keyword(s):

Transition Metal ◽

Spin Density ◽

Chemical Bonding ◽

Density Functional ◽

Quasi-relativistic local spin density functional calculations of dipole oscillator strengths in alkali isoelectronic series

Physics Letters A ◽

10.1016/0375-9601(89)90097-2 ◽

1989 ◽

Vol 137 (3) ◽

pp. 128-131 ◽

Cited By ~ 12

Author(s):

K.D. Sen ◽

Ashok Puri

Keyword(s):

Spin Density ◽

Density Functional ◽

Oscillator Strengths ◽

Local Spin ◽

Isoelectronic Series ◽

Dipole Oscillator

Chemical bonding and magnetism in the germanides HT-UCo2Ge2, UGe3 and U3Co4Ge7 from local spin density functional calculations

Journal of Materials Chemistry ◽

10.1039/a708736e ◽

1998 ◽

Vol 8 (5) ◽

pp. 1303-1309 ◽

Cited By ~ 6

Author(s):

S. F. Matar ◽

V. Eyert ◽

S. Najm ◽

B. Chevalier ◽

J. Etourneau

Keyword(s):

Spin Density ◽

Chemical Bonding ◽

Density Functional ◽

Relativistic local spin density functional calculations of dipole oscillator strengths in alkaline earth isoelectronic series

Chemical Physics Letters ◽

10.1016/s0009-2614(89)87320-8 ◽

1989 ◽

Vol 156 (5) ◽

pp. 505-508 ◽

Cited By ~ 12

Author(s):

K.D. Sen ◽

Ashok Puri

Keyword(s):

Spin Density ◽

Density Functional ◽

Alkaline Earth ◽

Oscillator Strengths ◽

Local Spin ◽

Isoelectronic Series ◽

Dipole Oscillator

Band Magnetism in A2T2Sn (A=Ce, U; T=Ni, Pd) from Local Spin Density Functional Calculations

Journal of Solid State Chemistry ◽

10.1006/jssc.1999.8579 ◽

2000 ◽

Vol 149 (2) ◽

pp. 449-454 ◽

Cited By ~ 30

Author(s):

S.F. Matar ◽

A. Mavromaras

Keyword(s):

Spin Density ◽

Density Functional ◽

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

Canadian Journal of Chemistry ◽

10.1139/v92-079 ◽

1992 ◽

Vol 70 (2) ◽

pp. 560-571 ◽

Cited By ~ 1899

Author(s):

Nathalie Godbout ◽

Dennis R. Salahub ◽

Jan Andzelm ◽

Erich Wimmer

Keyword(s):

Spin Density ◽

Density Functional ◽

Dipole Moments ◽

Optimization Technique ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Dissociation Energies ◽

Gaussian Type ◽

Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations. This first paper deals with the atoms boron through neon. Subsequent papers will provide a list through xenon. The basis sets have been tested for their ability to give equilibrium geometries, bond dissociation energies, hydrogenation energies, and dipole moments. These results indicate that the present optimization technique yields reliable basis sets for molecular calculations. Keywords: Gaussian basis sets, density functional theory, boron–neon, geometries, energies of reactions.