A Combination of the Work Formalism for Exchange with an Optimized Correlation Energy Functional for Atoms

1995 ◽  
Vol 5 (9) ◽  
pp. 1277-1287 ◽  
Author(s):  
N. A. Cordero ◽  
K. D. Sen ◽  
J. A. Alonso ◽  
L. C. Balbás
Keyword(s):  
Correlation Energy ◽  
Energy Functional

Relativistic exchange-correlation energy functional: Gauge dependence of the no-pair correlation energy

1998 ◽  
Vol 58 (2) ◽  
pp. 993-1000 ◽  
Author(s):  
A. Facco Bonetti ◽  
E. Engel ◽  
R. M. Dreizler ◽  
I. Andrejkovics ◽  
H. Müller
Keyword(s):  
Correlation Energy ◽  
Pair Correlation ◽  
Energy Functional ◽  
Exchange Correlation ◽  
Gauge Dependence

Exchange-correlation energy functional based on the Airy-gas reference system

2009 ◽  
Vol 80 (3) ◽  
Author(s):  
Lucian A. Constantin ◽  
Adrienn Ruzsinszky ◽  
John P. Perdew
Keyword(s):  
Reference System ◽  
Correlation Energy ◽  
Energy Functional ◽  
Exchange Correlation

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.

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