• Canab initio simulation really predict properties of materials prior to actually carrying out the experiments?

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    • Keywords


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

    • Abstract


      In the present paper, all-electron full-potentialab 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 theab initio calculation to extract energy parameters, and apply them to cluster variation and direct methods, which bridge the limited space ofab initio treatment to real complex materials. To overcome the limited computer power, we have also developed parallel processing codes and tested their efficiencies.

    • 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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