Abstract
The variation-perturbation method within time-dependent Kohn–Sham theory is used to calculate atomic multipole polarizabilities, spectra sums, and multipole–multipole two-body dispersion coefficients. The first-order corrections to Kohn–Sham amplitudes and phases were obtained from a direct variational approach and from the method of Cauchy moments. The multipole Cauchy moments were used to construct Padé approximants, which gave us upper and lower bounds to the two-body dispersion coefficients. Four approximations to the exchange-correlation energy were investigated in the present work and the gradient expansion for atoms proved to be most satisfactory.
Keywords
Multipole expansionCauchy distributionMathematicsPhysicsMathematical analysisPerturbation theory (quantum mechanics)Formalism (music)Quantum mechanicsQuantum electrodynamicsChemistry
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Publication Info
- Year
- 1984
- Type
- article
- Volume
- 80
- Issue
- 11
- Pages
- 5687-5695
- Citations
- 51
- Access
- Closed
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Cite This
Libero J. Bartolotti
(1984).
Variation-perturbation theory within a time-dependent Kohn–Sham formalism: An application to the determination of multipole polarizabilities, spectral sums, and dispersion coefficients.
The Journal of Chemical Physics
, 80
(11)
, 5687-5695.
https://doi.org/10.1063/1.446637
Identifiers
- DOI
- 10.1063/1.446637