京都大学 · 物理学・天文学
Kimihiko Hirao教授の研究室は、量子化学計算における多電子状態の高精度な取り扱いを目的としており、特に多参照Møller-Plesset理論を用いた電子状態のエネルギー曲線の高精度計算を展開しています。また、電子配置の変化に伴う光吸収特性の解析や、希土類イオンドープガラスにおける長寿命スペクトルホール焼入れ現象のメカニズム解明にも取り組んでいます。これらの研究は、分子の電子構造理解と次世代光エレクトロニクス材料の設計に貢献しています。
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A multireference Møller-Plesset (MR-MP) perturbation method, at the second-order level, is applied to the potential energy curve of the ground state of N2, for comparison with a variety of standard ab initio methods. In spite of the drastic simplification, the MR-MP results are very reliable. The energy errors are almost independent of geometry, allowing unbiased treatment of potential energy curves. The potential efficiency and accuracy of the MR-MP approach are emphasized. © 1992 John Wiley &
We have shown that the correct variational equations for the general SCF orbitals are [Fi−Σj |ψj〉 〈 ψj |Gji] |ψi〉=0, where Gji=λjiFj+(1−λji)Fi; λji≠ 0 and how these may be combined into simple eigenvalue problems. In the course of discussions, we re-examined whether the coupling operators suggested previously are based on the correct variational conditions.
Persistent spectral hole burning in Sm2+-doped borate glasses is observed at room temperature. The possible number of holes is approximately five times larger than in halide glass systems because of the larger inhomogeneous linewidth and smaller hole width of borate glass. In this system the photoionization of trapping electrons other than Sm ions at a site is likely to be dominant because of the absence of an antihole adjacent to the hole.
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