Test calculations have shown that correlation energies calculated using the frozen-core approximation in programs, such as the Gaussian series, that assume the lowest MOs to be the core orbitals may be significantly in error. Some valence orbitals in systems involving the heavier alkali metals and e
On the use of a single site approximation to describe correlation in pure metals
β Scribed by C.M. Chaves; A.A. Gomes; A. Troper
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 120 KB
- Volume
- 403
- Category
- Article
- ISSN
- 0921-4526
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β¦ Synopsis
The magnetic properties of pure transition-like metals are discussed within the single site approximation, to take into account the electron correlation. The metal is described by two hybridized bands one of which includes the Coulomb correlation. Our results indicate that ferromagnetism follows from adequate values of the correlation and hybridization.
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Simple final formulae are obtained for the normalization factors of wavefunctions for bound states in a one-dimensional, single-well potential, when use is made of certain arbitrary-order phase-integral approximations, which may be modified in a convenient way.