Expression of the exact electron-correlation-energy density functional in terms of first-order density matrices

1995 ◽  
Vol 52 (3) ◽  
pp. R1805-R1807 ◽  
Author(s):  
Andreas Savin
Keyword(s):  
Energy Density ◽  
Electron Correlation ◽  
Density Functional ◽  
Correlation Energy ◽  
Density Matrices ◽  
Energy Density Functional ◽  
First Order ◽  
Electron Correlation Energy

Nonlocal Wigner-like correlation energy density functional: Parametrization and tests on two-electron systems

2007 ◽  
Vol 127 (2) ◽  
pp. 024101 ◽  
Author(s):  
Jacob Katriel ◽  
Michael Bauer ◽  
Michael Springborg ◽  
Shane P. McCarthy ◽  
Ajit J. Thakkar
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Correlation Energy ◽  
Electron Systems ◽  
Energy Density Functional

An approximate ab initio method based on the DIM model

2000 ◽  
Vol 78 (12) ◽  
pp. 1575-1586 ◽  
Author(s):  
John M Cullen
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Electron Correlation ◽  
Correlation Energy ◽  
Basis Sets ◽  
Ab Initio Method ◽  
First Order ◽  
Hartree Fock ◽  
Modified Method ◽  
Electron Correlation Energy

Using a second quantized formulation, an approximate diatomics in molecules (DIM) theory is presented in which all three- and four-centered electronic integrals are neglected. To ameliorate the effects of this approximation, the DIM one electron operator is constructed so that the true ab initio first-order density matrix and total energy are reproduced at the Hartree–Fock level. The resulting model was extensively tested for a variety of basis sets for its capability of capturing both the dynamic and nondynamic components of the electron correlation energy as well as the energies of excited electronic states. A modified method in which the DIM one-electron operator is formed from the initial extended Hückel guess of the Hartree–Fock orbitals was also found to produce excellent results.Key words: DIM, electron correlation energy, excited states, semiempirical.

scholarly journals A correlation-energy density functional for multideterminantal wavefunctions

1997 ◽  
Vol 91 (3) ◽  
pp. 527-536 ◽  
Author(s):  
By BURKHARD MIEHLICH ◽  
HERMANN STOLL ◽  
ANDREAS SAVIN
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Correlation Energy ◽  
Energy Density Functional
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