Total Energy Estimation for Pd/Al Bimetallic Surfaces by a Parallel Computation Scheme
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概要
- 論文の詳細を見る
A numerical calculation scheme for the multicenter problem in large molecules and clusters is presented by applying the message-passing interface(MPI)in a massively parallel computer that uses the density functional method. The multicenter problem associated with the Coulomb singularity of an atom is efficiently treated by the parallel processors by allocating several atoms into each processor element(PE). The order N^2/P tuning is obtained for the Coulomb energy calculation by using the MPI which transfers Coulomb potential field between PE's. This method is applied to estimate the total energy of the reconstructed Al/Pd bimetallic surface. The energy estimation by the charge density of a superposition of isolated atomic charge fragments predict a stabilization caused by the reconstruction, being consistent with a self-consistent-field(SCF)cluster calculation of the bimetallic surface.
- 社団法人応用物理学会の論文
- 2000-03-15
著者
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IWASAWA Yasuhiro
Department of Chemistry, Graduate School of Science, The University of Tokyo
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OHNISHI Shuhei
NEC Fundamental Research Labs.
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Watari Noriko
Nec Informatec Systems Ltd.
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Ohnishi Shuhei
Nec Fundamental Research Laboratories
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ONISHI Hiroshi
kanagawa Academy of Science and Technolgy
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Ohnishi Shuhei
Nec Fundamental Research Laboratory
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Iwasawa Yasuhiro
Department Of Chemistry Graduate School Of Science The University Of Tokyo
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