理化学研究所 計算科学研究センター

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第172回 第1部

第172回 第1部
日時: 2019年6月24日(月)、15:30 - 16:10
場所: R-CCS 6階講堂

・講演題目: Examination of efficient calculation method of relativistic molecular orbital method
・講演者: 井上 頌基(量子系分子科学研究チーム、特別研究員)
※発表・スライド共に英語

講演要旨: 詳細を見る

Molecular orbital method is a powerful tool to theoretically clarify the properties of molecular systems. The calculation accuracy of the molecular orbital method depends on the number of basis functions expanding the molecular orbital, which is a one-particle wave function of electrons, the treating of electron correlation, and the treating of relativistic effects. Relativistic effects are important mainly for heavy and superheavy elements, sometimes at a qualitative level.
However, relativistic molecular orbital calculation has large computational cost than non-relativistic one. This is a obstacle to clarifying the chemistry of heavy element systems theoretically. The cost of relativistic calculations comes from the facts that the Fock matrix is larger than that of non-relativistic ones, and that integrals of high angular momentum must be calculated.
So, in this talk, I will introduce the research that has been performed as an approach to these problems.