How Ab initio computer simulation can predict materials properties before experiment

Yoshiyuki Kawazoe

研究成果: Conference contribution

抄録

Ab initio simulation is now possible to predict materials properties without experimental parameters. To this aim, it is important to avoid any parameters which depend on experiments in calculation. As a fundamentally new all electron formulation, mixed-basis approach is introduced which is completely free from experimental data and several typical examples of numerical simulation using it are shown. It is shown that ab initio simulation to be effectively applied to real materials,hierarchical approaches are fundamentally necessary.

本文言語English
ホスト出版物のタイトルProceedings of the 2nd International Conference on Intelligent Processing and Manufacturing of Materials, IPMM 1999
編集者Marcello M. Veiga, John A. Meech, Michael H. Smith, Steven R. LeClair
出版社Institute of Electrical and Electronics Engineers Inc.
ページ355-359
ページ数5
ISBN(電子版)0780354893, 9780780354890
DOI
出版ステータスPublished - 1999 1 1
イベント2nd International Conference on Intelligent Processing and Manufacturing of Materials, IPMM 1999 - Honolulu, United States
継続期間: 1999 7 101999 7 15

出版物シリーズ

名前Proceedings of the 2nd International Conference on Intelligent Processing and Manufacturing of Materials, IPMM 1999
1

Other

Other2nd International Conference on Intelligent Processing and Manufacturing of Materials, IPMM 1999
国/地域United States
CityHonolulu
Period99/7/1099/7/15

ASJC Scopus subject areas

  • 産業および生産工学
  • 材料科学(その他)

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