How Ab initio computer simulation can predict materials properties before experiment

Yoshiyuki Kawazoe

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish
Title of host publicationProceedings of the 2nd International Conference on Intelligent Processing and Manufacturing of Materials, IPMM 1999
EditorsMarcello M. Veiga, John A. Meech, Michael H. Smith, Steven R. LeClair
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages355-359
Number of pages5
ISBN (Electronic)0780354893, 9780780354890
DOIs
Publication statusPublished - 1999 Jan 1
Event2nd International Conference on Intelligent Processing and Manufacturing of Materials, IPMM 1999 - Honolulu, United States
Duration: 1999 Jul 101999 Jul 15

Publication series

NameProceedings of the 2nd International Conference on Intelligent Processing and Manufacturing of Materials, IPMM 1999
Volume1

Other

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

ASJC Scopus subject areas

  • Industrial and Manufacturing Engineering
  • Materials Science (miscellaneous)

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