Approaches to molecular dynamics calculations from mathematics / mathematical sciences

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  • FUKASAKU Ryoya
    Faculty of Mathematics, Kyushu University, 744 Motooka, Nishi-Ku, Fukuoka 819-0395, Japan
  • MIZOGUCHI Yoshihiro
    Institute of Mathematics for Industry, Kyushu University, 744 Motooka, Nishi-Ku, Fukuoka 819-0395, Japan
  • HIGAI Shin'ichi
    Ark Innovation Co., Ltd., 1-5-1 Otemachi, Chiyoda-Ku, Tokyo 100-0004, Japan

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Other Title
  • 数学・数理科学からのアプローチによる分子動力学計算

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<p>In the present report, we introduce our new three approaches based on the mathematics / mathematical sciences to the classical molecular dynamics calculations; 1) the approach by the analytical mechanics instead of the classical mechanics; 2) the approach to the periodic boundary condition by the torus model; 3) the approach by the mathematics-based programming substituting for the procedural (imperative) programming. Then, we found that these approaches are very effective to make calculations simpler, more compact, steadier, and firmer. Thus, it was concluded that the mathematical / mathematical scientific approaches are the promising ones to overcome various problems that we confront in the computational chemistry.</p>

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