Parallelization Efficiency of the Elongation Method and its Application to NLO Design for Urea Crystal

Authors: Ohnishi, Shin-ichi¹; Gu, Feng Long²; Naka, Kazunari³; Aoki, Yuriko⁴

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 231-241(11)

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Abstract:

The elongation method designed for calculating the electronic structures of aperiodic polymers has been investigated in parallelization efficiency. The elongation finite-field method for determining (hypper)polarizabilities has been successfully applied to the three-dimensional urea crystal and its derivatives. It is shown that the elongation-FF method is suitable to large-scale calculations with parallelization and a powerful tool for nonlinear optical material designing.

Keywords: ELONGATION METHOD; NLO; PARALLIZATION; UREA CRYSTAL

Document Type: Research article

Affiliations: 1: Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka, 816-8580, Japan 2: Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka, 816-8580, Japan; Petascale System Interconnect R&D Project, Computing & Communications Center, Kyushu University, 3-8-33-710 Momochihama, Sawara-ku, Fukuoka 814-0001, JAPAN 3: Department of Chemistry, Graduate School of Science, Hiroshima University, Kagamiyama 1-3-1, Higashi-Hiroshima 739-8526, Japan 4: Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka, 816-8580, Japan; Group, CREST, Japan Science and Technology Agency (JST), Kawaguchi Center Building, Honcho 4-1-8, Kawaguchi, Saitama, 332-0012, Japan

Publication date: 2007-11-01