 | 並列計算グリッドを用いたハイブリッド量子／古典数値解析法の開発
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| | | | Abstract: We have developed multiscale, hybrid quantum-classical simulation schemes for ceramics and semiconductors to run on the computation grids. First, various quantum and classical simulation codes have been developed using the real-space electronic-density-functional theory, the tight-binding approximation, the molecular dynamics, and the coarse-grained particles methods. Second, those codes have been combined with a novel algorithm into the hybrid quantum-classical simulation codes. The hybrid simulation codes have been applied to various realistic engineering problems such as the stress corrosion cracking of Si and alumina. Third, benchmark tests of the grid hybrid simulation have been performed using the hybrid density-functional-theory/molecular-dynamics code on a PC cluster located at different laboratories. It has been proofed that the hybrid simulation codes can run efficiently on the PC grid. |
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