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

1989 ◽  
Vol 156 (5) ◽  
pp. 505-508 ◽  
Author(s):  
K.D. Sen ◽  
Ashok Puri
Keyword(s):  
Spin Density ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Alkaline Earth ◽  
Oscillator Strengths ◽  
Local Spin ◽  
Isoelectronic Series ◽  
Dipole Oscillator

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

2021 ◽  
Author(s):  
Sharmin Akter ◽  
Jorge Alberto Vargas Tellez ◽  
Kamal Sharkas ◽  
Juan Peralta ◽  
Koblar Jackson ◽  
...  
Keyword(s):  
Spin Density ◽  
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...

SLATER TRANSITION-STATE CALCULATIONS OF DIPOLE OSCILLATOR STRENGTHS IN NOBLE METAL ISO-ELECTRONIC SERIES

1995 ◽  
Vol 09 (22) ◽  
pp. 1433-1438
Author(s):  
K. D. SEN ◽  
ASHOK PURI
Keyword(s):  
Alkali Metal ◽  
Transition State ◽  
Density Functional ◽  
Local Density ◽  
Oscillator Strengths ◽  
Correlation Effects ◽  
Isoelectronic Series ◽  
Rydberg Transition ◽  
Dipole Oscillator ◽  
Local Density Functional

Dipole oscillator strengths corresponding to the Rydberg transition (ns → np) within Cu, Ag, and Au isoelectronic series have been calculated using the relativistic local density functional including correlation effects. The Slater transition state concept has been employed. Numerical comparisons between the oscillator strengths of noble and alkali metal isoelectronic series are reported.

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

1992 ◽  
Vol 70 (2) ◽  
pp. 560-571 ◽  
Author(s):  
Nathalie Godbout ◽  
Dennis R. Salahub ◽  
Jan Andzelm ◽  
Erich Wimmer
Keyword(s):  
Spin Density ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Dipole Moments ◽  
Optimization Technique ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Dissociation Energies ◽  
Gaussian Type ◽  
Local Spin

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.

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