In this work we studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory. Correlation energies have been calculated for a number of different atoms showing excellent agreement with results from more sophisticated methods. These results lose little accuracy by approximating the EXX kernel by its static value, a procedure which enormously simplifies the calculations. The correlation potential, obtained by taking the functional derivative with respect to the density, turns out to be remarkably accurate for all atoms studied. This potential has been used to calculate ionization potentials, static polarizabilities, and van der Waals coefficients with results in close agreement with experiment.
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28 January 2010
Research Article|
January 22 2010
Correlation energy functional and potential from time-dependent exact-exchange theory
Maria Hellgren;
Maria Hellgren
Department of Mathematical Physics, Institute of Physics,
Lund University
, Sölvegatan 14A, Lund S-22362, Sweden
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Ulf von Barth
Ulf von Barth
Department of Mathematical Physics, Institute of Physics,
Lund University
, Sölvegatan 14A, Lund S-22362, Sweden
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J. Chem. Phys. 132, 044101 (2010)
Article history
Received:
September 15 2009
Accepted:
December 16 2009
Citation
Maria Hellgren, Ulf von Barth; Correlation energy functional and potential from time-dependent exact-exchange theory. J. Chem. Phys. 28 January 2010; 132 (4): 044101. https://doi.org/10.1063/1.3290947
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