Publications Report for Contract N00014-89-K-0132 (SRI International) 1989
Abstract
I want to send you a brief letter describing a couple of papers that have been accepted for publication, and a couple of abstracts of papers to be delivered soon. The first concerns an application of non self-consistent methods, especially the Harris functional, to an alloy problem. The present paper addresses the alloy AlTi, but its main purpose ws to show that with a little care, non self-consistent methods can work essentially as well as fully self-consistent ones. Perhaps I mentioned to you on the telephone that I've mostly completed another paper on the Harris functional-intended for submission to Physical Review Letters-that demonstrates this claim much more generally and forcefully. The Harris approach is important for several reasons. Finding efficient approaches is key to tackling many of the current problems of contemporary interest in electronic structure. This is because many of them, such as surface and interface problems, defects etc., involve a large number of atoms. For the same reason, molecular dynamics simulations are now limited by the efficacy of the electronic structure algorithms needed to obtain the total energy and forces.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 01, 1990
- Accession Number
- ADA225380
Entities
People
- Mark Van Schilfgaarde
Organizations
- SRI International