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Self-consistent field method for open-shell systems within the density-matrix functional theory
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DOI：10.1002/jcc.27232.png)
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摘要
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The unrestricted Hartree-Fock method is extended to correlation calculation within the density-matrix functional theory. The method is derived from an entropic cumulant functional for the correlation energy. The eigenvalue equations for the spin-orbitals are modified by the orbital occupation numbers. The Euler equation for the occupation numbers results in the Fermi-Dirac distribution, which is very efficient to update as soon as the orbital eigenvalue equations are solved. The method is demonstrated on the ground state of O2$$ {}_2 $$.
Keyword:
density matrix functional theory
electron correlation
information entropy
UHF
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4.8
论文数:
7.1K
被引数:
6.1W
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