A rotationally invariant procedure for density functional calculations

A simple method which is rigorously invariant under molecular rotations is presented for evaluation of the density functional exchange—correlation energy by numerical quadrature. The corresponding expressions for the first and second derivatives of the energy with respect to nuclear displacement are...

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Bibliographic Details
Published in:Chemical physics letters 1994-08, Vol.220 (6), p.377-384
Main Authors: Johnson, Benny G., Gill, Peter M.W., Pople, John A.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Density-functional theory
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Theory of electronic structure, electronic transitions, and chemical binding
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Summary:A simple method which is rigorously invariant under molecular rotations is presented for evaluation of the density functional exchange—correlation energy by numerical quadrature. The corresponding expressions for the first and second derivatives of the energy with respect to nuclear displacement are presented. In particular, such a scheme is necessary to remove the difficulties previously encountered in calculating Kohn—Sham harmonic vibrational frequencies for low-lying modes.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(94)00199-5