Local exchange-correlation energy density functional for monotonically decaying spherical densities

2000 ◽  
Vol 501-502 ◽  
pp. 39-46 ◽  
Author(s):  
A. Savin ◽  
F. Colonna
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Correlation Energy ◽  
Local Exchange ◽  
Energy Density Functional ◽  
Exchange Correlation

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

scholarly journals Asymptotic Behavior of the Exchange-Correlation Energy Density and the Kohn-Sham Potential in Density Functional Theory: Exact Results and Strategy for Approximations

2019 ◽  
Author(s):  
Eli Kraisler
Keyword(s):  
Density Functional Theory ◽  
Asymptotic Behavior ◽  
Energy Density ◽  
Density Functional ◽  
Correlation Energy ◽  
Electron Systems ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Exact Exchange ◽  
Exact Factorization

The present work is a review of two analytical properties of the exact exchange-correlation (xc) functional in density-functional theory. These properties are the asymptotic behavior of the xc energy density per particle and the asymptotic behavior of the Kohn-Sham potential, in finite many-electron systems. The derivation of the asymptotic forms for both quantities is reviewed, employing the concepts of the adiabatic connection and of the xc hole with relation to the first quantity and the electron exact factorization approach for the second one. Furthermore, it is shown that the correct asymptotic behavior of one of the aforementioned quantities does not guarantee a correct behavior of the other. In this process, a new quantity, the xc hole response function, is defined and its exact exchange part is analytically derived. The extent to which existing xc approximations satisfy the named exact properties is reviewed and the relationship between correct asymptotics and freedom from one-electron self-interaction in DFT is discussed. Finally, a strategy for development of advanced approximations for exchange and correlation with a correct asymptotic behavior is suggested.<br>

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

scholarly journals TERMINATING STATES AS A UNIQUE LABORATORY FOR TESTING NUCLEAR ENERGY DENSITY FUNCTIONAL

2007 ◽  
Vol 16 (02) ◽  
pp. 386-395 ◽  
Author(s):  
M. ZALEWSKI ◽  
W. SATUŁA
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Nuclear Energy ◽  
Correlation Energy ◽  
Rotational Symmetry ◽  
Mass Region ◽  
Energy Splitting ◽  
Energy Density Functional ◽  
Hartree Fock ◽  
Maximum Spin

Systematic calculations of favored signature maximum-spin Imax and unfavored signature Imax - 1 terminating states for [Formula: see text] and [Formula: see text] configurations (n denotes number of valence particles) in A~44 mass region are presented. Following the result of Zduńczuk et al., Phys. Rev. C58 (2005) 024305 the calculations are performed using Skyrme energy density functional with empirical Landau parameters and slightly reduced spin-orbit strength. The aim is to identify and phenomenologically restore rotational symmetry broken by the Skyrme-Hartree-Fock solutions. In particular, it is shown that correlation energy due to symmetry restoration is absolutely crucial in order to reproduce energy splitting E(Imax) - E(Imax - 1) in [Formula: see text] configurations but is relatively less important for [Formula: see text] configurations.

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