Accession Number:

ADA052585

Title:

Parameter-Free Electronic Calculations in Crystals and Thin Films.

Descriptive Note:

Final rept.,

Corporate Author:

BATTELLE COLUMBUS LABS OHIO

Personal Author(s):

• Euwema,R. E.
• Shavitt,I.

Report Date:

1978-02-24

Pagination or Media Count:

60.0

Abstract:

Three major sets of computer programs have been extensively modified and extended. These programs are a molecular code for finite clusters of atoms with the coding optimized for clusters with cubic point group symmetry, a thin film code for several interacting infinite two-dimensional sheets of atoms, and a crystal code for an infinite number of atoms with cubic symmetry. These programs provide a predictive capability for clusters and platelets of atoms, surfaces and perfect crystals through first-principles calculations at the Unrestricted Hartree-Fock level. These programs have been provided to and used by several USAF personnel. Author

Descriptors:

• *CRYSTAL STRUCTURE
• *THIN FILMS
• COMPUTER PROGRAMS
• HARTREE FOCK APPROXIMATION

Subject Categories:

• Numerical Mathematics
• Crystallography
• Solid State Physics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE