 | 量子多分子系ダイナミクス・シミュレーションの確立と応用
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| | | | Abstract: Unknown dynamical properties and phenomena of quantum condensed and molecular systems have been explored by means of path integral centroid molecular dynamics (CMD) simulations. A unified technique called ab initio CMD has been developed, while a new numerical technique of quantum dynamics called effective potential analytic continuation method has been proposed. The acceleration of the CMD computation has been achieved on the basis of the MPI parallelization. These achievements have enabled us to establish the computational schemes for the dynamics of quantum many-body molecular systems. |
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