Variational calculation of polarizability and second hyperpolarizability of two-electron systems
- Laser Programme, Centre for Advanced Technology, Indore 452013 (India)
Application of the perturbation expansion of the variational principle of energy in density-functional theory is demonstrated by calculating the static dipole polarizability {alpha} and second hyperpolarizability {gamma} of the two-electron systems H{sup {minus}}, He, and Li{sup +}. Calculations are performed within both Hartree-Fock and density-functional theories. In the approach employed, energy change at each order (second and fourth in our case) is minimized so that no electric field needs to be applied explicitly. This makes the calculation very accurate. Significantly, Hartree-Fock results obtained by us, to our knowledge, are larger (and therefore closer to experiments) than those reported in the literature calculated by the finite field method, and also by other methods. {copyright} {ital 1996 The American Physical Society.}
- OSTI ID:
- 285925
- Journal Information:
- Physical Review A, Journal Name: Physical Review A Journal Issue: 1 Vol. 54; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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