BNDPKG. A package of programs for the calculation of electronic energy bands by the LCGO method
โ Scribed by C.S. Wang; J. Callaway
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 79 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0010-4655
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
A numerical model for the calculation of the electrical characteristics of donor-doped BaTiO 3 semiconducting ceramics is suggested. This paper established a differential equation about electron level on the base of Poisson equation, and solved the equation with Runge-Kutta method. Under extra elect
## Nature of the physical problem When two atomic or molecular species collide there is a finite probability that they exchange electrons. In this communica-
Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) ofHF, H20, N2 and CO were computed by the deMon density-functional program with a combined functional of Becke's exchange (B88 ) with Perdew's correlation