Development of problem solving environment for large scale electronic structure calculations based on tight binding method

Kentaro Takai, Chioko Kaneta, Yuji Uehara, Yoshimasa Kadooka

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

In this paper, we present a problem solving environment (PSE) for the large scale electronic structure calculations based on the O(N) tight binding method. We have developed a simulator named Fujitsu Tight binding Simulator (FuTiS). By implementing the O(N) method on parallel computers and introducing a common interface, we can perform the electronic structure simulations involving more than a few million atoms and expand the range of the application. We have performed the tight binding calculations to explore temperature dependencies of the energy gap in silicon quantum dots with several diameters using FuTiS.

Original languageEnglish
JournalJournal of Convergence Information Technology
Volume5
Issue number4
Publication statusPublished - 2010 Jun 1
Externally publishedYes

Keywords

  • O(N)method
  • Problem solving environment
  • Tight binding method

ASJC Scopus subject areas

  • Hardware and Architecture
  • Computer Networks and Communications

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