A variationally stable quasi-relativistic method: low-order approximation to the normalized elimination of the small component using an effective potential |
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Authors: | Michael Filatov Dieter Cremer |
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Institution: | Theoretical Chemistry, University of G?teborg, Reutersgatan 2, 41320 G?teborg, Sweden, SE
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Abstract: | A simple and variationally stable quasi-relativistic method based on a modified low-order (LO) approximation to the normalized
elimination of the small component (NESC) method is presented. The modification of the original LO-NESC scheme implies the
use of an energy-independent factor in the relativistic correction to the potential energy. This factor cuts off the potential
energy at short distances from the nucleus and in this way restores the variational stability of LO-NESC. The new method,
dubbed LO-NESC-effective potential (EP) was tested in calculations on one-, two- and many-electron atoms. The LO-NESC-EP can
be easily implemented into the existing nonrelativistic quantum-chemical program codes because its Hamiltonian matrix can
be expressed entirely in terms of the integrals appearing in a nonrelativistic calculation.
Received: 1 April 2002 / Accepted: 23 June 2002 / Published online: 30 August 2002 |
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Keywords: | : Relativistic theory – Normalized elimination of the small component – Variational stability – Effective potential |
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