著者

都築 誠二

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.61, no.4, pp.224-230, 2019-12-15 (Released:2019-12-15)

参考文献数

18

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Dispersion corrected density functional theory (DFT) calculation is a powerful method for the refinement of crystal structures. This article presents a short introduction of computational methods and some examples of the refinements including the effects of the refinement on the calculated intermolecular interaction energies between neighboring molecules in crystals.