Effective Hamiltonian method for S = 1 Ising ferromagnet
✍ Scribed by A. Komoda; A. Pȩkalski
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 98 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0038-1098
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📜 SIMILAR VOLUMES
The valence effective Hamiltonian method has been applied to the calculation of the electronic structures of molecular fragments. With increasing fragment size, charge densities and isolated orbital energies rapidly converge to those determined from a full molecule calculation.
A consistent use of the spectral representation is made to develop an effective Hamiltonian for molecular calculations in which only active electrons are dealt with, keeping other electrons frozen. The effective Hamiltonian is prepared without invoking any parameter fitting and adjusting procedures.
An ab initio effective Hamiltonian method for valence electron calculations, where the core-valence interactions and the relativistic effects are expressed in the spectral representation and not in the traditional local potential form is applied to the relativistic molecule AgH. The calculated bond