Molecular exchange‐correlation Kohn–Sham potential and energy density from ab initio first‐ and second‐order density matrices: Examples for XH (X=Li, B, F)
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.471602
Reference40 articles.
1. Density-functional exchange-correlation potentials and orbital eigenvalues for light atoms
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4. Energy differences between Kohn-Sham and Hartree-Fock wave functions yielding the same electron density
5. Construction of exact Kohn-Sham orbitals from a given electron density
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