The development of a local orbital method and its applications to aluminum and platinum clusters

We generalized the method of Sankey and co-workers, which is based on the ab initio Harris functional of the local density approximation of density functional theory, by adding d orbitals into the original local orbital basis set of $sp\sp3$ orbitals. This enables the treatment of most elements in the periodic table including all $sp\sp3$ bonding elements and almost all transition metals with $sp\sp3d\sp5$ bondings. The task was a major modification (13,000 new lines of code), which involved almost all subroutines. We have tested this by calculating bandstructures of Si, Al, Fe, Pt and FeSi compound structures. The results are in good agreement with APW calculations. This new method was applied to study Al and Pt clusters. For the Al clusters we used an $sp\sp3$ basis set, and for Pt clusters we used a $sp\sp3d\sp5$ basis set.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Physics

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2011

Author dc:creator

• Yang, Sang Hoon

Contributors dc:contributor

• Adams, James B.

• Physics, Condensed Matter

Statement dc:rights

• Copyright 1996 Yang, Sang Hoon

Language dc:language

eng

Identifier

9780591089332
AAI9702722
(UMI)AAI9702722

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/22530