A high performance code to calculate the electronic properties of metals and alloys

Ginatempo, B. and Geist, G.A. and Stocks, G.M. and Shelton, W.A. and Bruno, E. (1991) A high performance code to calculate the electronic properties of metals and alloys. Accademia Peloritana dei Pericolanti, 69. pp. 61-82.

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Abstract

We report on an application code for the $ab initio$ calculation of electronic properties of multicomponent ordered and disordered solids. This code was awarded of the 1990 Gordon Bell Prize for the price/performance ratio. We briefly describe the multiple scattering based algorithm (KKR-CPA) underlying the code and analyse the reasons why this theory is computationally expensive but can be coded to exploit either distributed or shared memory supercomputers. Experimental runs on Intel iPSC/860, CRAY-YMP and other machines are presented and their performances compared. Furthermore both relativistic and non-relativistic applications on $N_i_0_._5 — Pt_0_._5$ alloy are presented together with a discussion of the interplay of disorder, relativity, and charge selfconsistency.

Item Type: Article
Subjects: M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Scienze Fisiche, Matematiche e Naturali > 1991 > Supplemento 2
M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Scienze Giuridiche, Economiche e Politiche > 1991 > Supplemento 2
M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Lettere, Filosofia e belle Arti > 1991 > Supplemento 2
Depositing User: Dr M P
Date Deposited: 21 Sep 2012 11:44
Last Modified: 21 Sep 2012 11:44
URI: http://cab.unime.it/mus/id/eprint/779

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