scholarly journals System-adapted correlation energy density functionals from effective pair interactions

2006 ◽  
Vol 86 (17-18) ◽  
pp. 2643-2659 ◽  
Author(s):  
P. Gori-Giorgi ◽  
A. Savin
Keyword(s):  
Energy Density ◽  
Correlation Energy ◽  
Density Functionals ◽  
Effective Pair ◽  
Pair Interactions

scholarly journals Nonuniversality of commonly used correlation-energy density functionals

2006 ◽  
Vol 124 (23) ◽  
pp. 234111 ◽  
Author(s):  
Jacob Katriel ◽  
Sudip Roy ◽  
Michael Springborg
Keyword(s):  
Energy Density ◽  
Correlation Energy ◽  
Density Functionals

Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

1989 ◽  
Vol 157 (3) ◽  
pp. 200-206 ◽  
Author(s):  
Burkhard Miehlich ◽  
Andreas Savin ◽  
Hermann Stoll ◽  
Heinzwerner Preuss
Keyword(s):  
Energy Density ◽  
Correlation Energy ◽  
Density Functionals

scholarly journals Coulomb Energy Density Functionals for Nuclear Systems: Recent Studies of Coulomb Exchange and Correlation Functionals

2019 ◽  
Vol 223 ◽  
pp. 01044
Author(s):  
Tomoya Naito ◽  
Ryosuke Akashi ◽  
Gianluca Colò ◽  
Haozhao Liang ◽  
Xavier Roca-Maza
Keyword(s):  
Energy Density ◽  
Nuclear Force ◽  
Correlation Energy ◽  
Coulomb Energy ◽  
Density Functionals ◽  
Electron Systems ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Nuclear Systems ◽  
Exchange And Correlation

The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclearsystems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock energy with one adjustable parameter within a few dozen keV accuracy, whereas the correlation functionals are not directly applicable to nuclear systems due to the existence of the nuclear force.

THE OPTIMIZED EFFECTIVE POTENTIAL FOR ATOMS AND SEMICONDUCTORS

1996 ◽  
Vol 10 (04) ◽  
pp. 399-425 ◽  
Author(s):  
D.M. BYLANDER ◽  
LEONARD KLEINMAN
Keyword(s):  
Energy Density ◽  
Effective Potential ◽  
Correlation Energy ◽  
Potential Operator ◽  
Density Functionals ◽  
Expectation Value ◽  
Optimized Effective Potential

Given an n-electron Hamiltonian containing a potential operator such as the Fock operator, the optimized effective potential (OEP) is that simple multiplicative potential whose n lowest eigenfunctions minimize the expectation value of the Hamiltonian. Thus it is the exact Kohn-Sham potential for that Hamiltonian. We discuss OEP calculations and the KLI approximation to it for atoms and semiconductors. Because the Fock operator treats exchange exactly, all deviations from experimental energies are attributable to the use of approximate correlation energy density functionals whose shortcomings are discussed.

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