Can ab initio simulation really predict properties of materials prior to experimental

Yoshiyuki Kawazoe

Research output: Contribution to journalConference articlepeer-review

2 Citations (Scopus)

Abstract

In this paper we have presented all-electron full-potential ab initio simulation method with introduction of mixed-basis, and have cited several typical examples which indicate that it is possible to predict properties of materials prior to experimental. Based on the ab initio calculation of the total energy, cluster variation, and direct methods function, it is possible to bridge the limited scheme of the ab initio treatment to real complex materials. Furthermore, to overcome the limited computer power, we have developed parallel processing codes and tested their efficiencies as well.

Original languageEnglish
Pages (from-to)901-904
Number of pages4
JournalBulletin of Materials Science
Volume22
Issue number5
DOIs
Publication statusPublished - 1999 Aug

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials

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