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Titolo:
Tight-binding theory in the computational materials science
Autore:
Masuda-Jindo, K;
Indirizzi:
Tohoku Inst Technol, Dept Mat Sci & Engn, Yokohama, Kanagawa 2268503, Japan Tohoku Inst Technol Yokohama Kanagawa Japan 2268503 nagawa 2268503, Japan
Titolo Testata:
MATERIALS TRANSACTIONS
fascicolo: 6, volume: 42, anno: 2001,
pagine: 979 - 993
SICI:
1345-9678(200106)42:6<979:TTITCM>2.0.ZU;2-0
Fonte:
ISI
Lingua:
ENG
Soggetto:
ELECTRONIC-STRUCTURE CALCULATIONS; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; MOLECULAR-DYNAMICS SIMULATIONS; TRANSITION-METALS; RECURSION METHOD; ELASTIC-CONSTANTS; GRAIN-BOUNDARIES; SI-CLUSTERS; MODEL;
Keywords:
tight-binding theory; tight-binding molecular dynamics; bond order potential; density matrix method; fermi operator expansion; kernel polynomial method; maximum entropy method; zeros-poles (orbital peeling) method; linear scaling TB method; effective medium TB theory; divide and conquer method;
Tipo documento:
Review
Natura:
Periodico
Settore Disciplinare:
Engineering, Computing & Technology
Citazioni:
124
Recensione:
Indirizzi per estratti:
Indirizzo: Masuda-Jindo, K Tohoku Inst Technol, Dept Mat Sci & Engn, Yokohama, Kanagawa 2268503, Japan Tohoku Inst Technol Yokohama Kanagawa Japan 2268503 Japan
Citazione:
K. Masuda-Jindo, "Tight-binding theory in the computational materials science", MATER TRANS, 42(6), 2001, pp. 979-993

Abstract

The tight-binding (TB) theory and TB molecular dynamics (TBMD) are now popular and valuable computational schemes available to materials scientists. The simplicity and transparency of the TB schemes enables us to get clear physical insights into the complicated phenomena. In the present review article, the calculational methods of the TB theory and TBMD are outlined and their applications to the important problems in the material sciences will be presented. Recently, linear scaling O(N) (order of N) TB methods have been developed for large scale computer simulations; we analyze the main ideasinvolved in these O(N) TB methods and their different implementations. Thedivide-and-conquer techniques for linear-scaling quantum mechanical calculations are reviewed, in conjunction with the catalytic activity of biological molecules. In addition,I also address the genetic and fuzzy algorithms coupled to the TB theory which allows us to find complicated final structures quite efficiently from simple initial structures.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/12/20 alle ore 09:25:30