Relationships between the semiempirical and the Hartree-Fock methods in band structure calculations
β Scribed by E. Doni; L. Resca; R. Resta; R. Girlanda
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 455 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
Hartree-Fock-Slater calculations, employing the Xtr exchange but 110 muffin-tin restrictions, NC reporte< for fcrrocene. The calculated ionization potentials and charge distribution arc compared with Hartree-Fock results and with experiment.
Generator coordinate Hartree-Fock calculations were performed for the fourteen-electron diatomic molecules Nz, CO and BF. The ground state HF energy and multipole electric moments were calculated. The Grifftn-Wheeler HF equations were solved by discretization with the aid of the HONDO program. The G
The fist-prinaples numcrad dlscretc varIaflona1 method was employed to study the electrontc structure olCuz, using the So appro\tm;ll~on for the exchange tntetactlon. Oneelectron eigenvahtes and ionization potentnls are given. Results are dacussed tn the framework of the appro\imatlons used, and com