First principles simulation of materials properties

Author

Shelton, W.A. ; Stocks, G.M. ; Pinski, F.J. ; Jordan, R.G. ; Liu, Y. ; Qui, L. ; Staunton, J.B. ; Johnson, D.D. ; Ginatempo, B.

Author_Institution

Oak Ridge Nat. Lab., TN, USA

fYear

1994

fDate

23-25 May 1994

Firstpage

103

Lastpage

110

Abstract

We have developed a hybrid, parallel computer code for calculating the electronic structure of both ordered and substitutionally disordered materials. By using PVM3.3, we can integrate into our local computer environment multiple parallel and vector supercomputers as well as high performance workstations. Without this approach, calculations of materials properties of large systems would be otherwise untenable due to a lack of computer resources. For example, we have determined the short-range order intensity and its electronic origin for the Ag-Mg alloy system, including an estimate of the order-disorder (spinodal) temperature

Keywords

Fermi surface; digital simulation; materials properties; molecular electronic states; parallel machines; parallel programming; physics; physics computing; Ag-Mg alloy system; PVM3 3; electronic origin; electronic structure; first principles simulation; high performance workstations; local computer environment; materials properties; order-disorder temperature; ordered materials; parallel computer code; physics computing; short-range order intensity; substitutionally disordered materials; vector supercomputers; Concurrent computing; Distributed computing; High performance computing; Laboratories; Linear discriminant analysis; Master-slave; Material properties; Supercomputers; Temperature; Workstations;

fLanguage

English

Publisher

ieee

Conference_Titel

Scalable High-Performance Computing Conference, 1994., Proceedings of the

Conference_Location

Knoxville, TN

Print_ISBN

0-8186-5680-8

Type

conf

DOI

10.1109/SHPCC.1994.296633

Filename

296633