Affiliation:
1. International School Huzhou University Zhejiang China
2. School of Science Huzhou University Zhejiang China
Abstract
AbstractThe 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 O.
Subject
Computational Mathematics,General Chemistry
Cited by
2 articles.
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