Can ab initio simulation really predict properties of materials prior to actually carrying out the experiments?

Yoshiyuki Kawazoe

Research output: Contribution to journalConference articlepeer-review

Abstract

In the present paper, all-electron full-potential ab initio simulation method with mixed-basis is introduced and several typical examples are indicated which successfully show the possibility of predicting properties of materials prior to actually carrying out the experiments. We have used the ab initio calculation to extract energy parameters, and apply them to cluster variation and direct methods, which bridge the limited space of ab initio treatment to real complex materials. To overcome the limited computer power, we have also developed parallel processing codes and tested their efficiencies.

Original languageEnglish
Pages (from-to)735-739
Number of pages5
JournalBulletin of Materials Science
Volume22
Issue number3
DOIs
Publication statusPublished - 1999 May

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials

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