High-efficiency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the configuration interaction method

2016 ◽  
Vol 4 (2) ◽  
Author(s):  
A.V. Mitin
Keyword(s):  
Density Functional Theory ◽  
Configuration Interaction ◽  
Density Functional ◽  
High Efficiency ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Functional Theory ◽  
Hartree Fock ◽  
The Density Functional Theory

Absence of Dual Fluorescence in Cyano Isomers and Di-Cyano Derivatives Related to N,N-Dimethyl-4-Aminobenzonitril: A DFT/MRCI Study

2002 ◽  
Vol 216 (3) ◽  
Author(s):  
A.B.J. Parusel ◽  
R. Schamschule ◽  
G. Köhler
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Charge Transfer ◽  
Configuration Interaction ◽  
Density Functional ◽  
Intramolecular Charge Transfer ◽  
Dual Fluorescence ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Functional Theory

A combination of density functional theory and multi-reference configuration interaction method (DFT/MRCI) is used to investigate the excited state intramolecular charge transfer (ICT) reaction for the

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.

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.

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