• Canab initio simulation really predict properties of materials prior to experimental

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      https://www.ias.ac.in/article/fulltext/boms/022/05/0901-0904

    • Keywords

       

      Materials design; ab initio ; cluster variation method; direct method; parallel processing

    • Abstract

       

      In this paper we have presented all-electron full-potentialab 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 theab initio calculation of the total energy, cluster variation, and direct methods function, it is possible to bridge the limited scheme of theab 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.

    • Author Affiliations

       

      Yoshiyuki Kawazoe1

      1. Institute for Materials Research, Tohoku University, Sendai - 980-8577, Japan
    • Dates

       
  • Bulletin of Materials Science | News

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