{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1390282680083246720.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.2751/jcac.13.44"}},{"identifier":{"@type":"URI","@value":"https://www.jstage.jst.go.jp/article/jcac/13/0/13_44/_pdf"}},{"identifier":{"@type":"NAID","@value":"130004428036"}}],"dc:title":[{"@language":"ja","@value":"Continuous multipole methodによるfragment molecular orbital法の高速化"},{"@language":"en","@value":"Efficient Calculation of Fragment Molecular Orbital Method with Continuous Multipole Method"}],"dc:language":"ja","description":[{"type":"abstract","notation":[{"@language":"en","@value":"Recently, fragment molecular orbital (FMO) method has attracted much attention as an electronic state calculation method for macromolecular system. When the size of a molecule grows, the ratio of the dimer calculation in the total computing time grows in the FMO method (O(N3)). To overcome this difficulty, the dimer-es approximation was developed; the dimer SCF calculation between distant monomers was approximated by that for fragments with electrostatic interaction. It has a dramatic effect on the reduction of computing time without loss of the accuracy of calculation when the molecular size grows (O(N2)). However, it becomes one of the bottlenecks for a large molecule because it is necessary to calculate the coulomb integral at four centers in the dimer-es approximation. Then, for the speed-up of the coulomb integral, continuous multiple method (CMM) was implemented in FMO program ABINIT-MPX, and the accuracy of calculation and the computing time were investigated in this article."},{"@language":"ja","@value":"フラグメント分子軌道(fragment molecular orbital; FMO)法は、近年巨大分子系の電子状態計算手法として、注目を集めている。系が大きくなるとFMO法では、ダイマー計算の計算時間の割合が大きくなってくる(O(N3))。この問題を解決するためにdimer-es近似が開発された。Dimer-es近似は離れたモノマー間のダイマーSCF計算を、静電相互作用するフラグメントで近似するもので、系が大きくなると計算精度を落とさず、計算時間の短縮O(N2))に大きな効果がある。しかしながらdimer-es近似では4中心のクーロン積分を計算する必要があることから、大きな系ではボトルネックの一つになってしまう。そこで本稿では、クーロン積分の高速化に用いられる、連続多重極子展開法(continuous multipole method; CMM)をFMO法プログラムABINIT-MPXに実装し、計算精度と計算時間について考察を行った。"}],"abstractLicenseFlag":"disallow"}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1420001326214117376","@type":"Researcher","personIdentifier":[{"@type":"KAKEN_RESEARCHERS","@value":"80536384"},{"@type":"NRID","@value":"1000080536384"},{"@type":"NRID","@value":"9000003436081"},{"@type":"NRID","@value":"9000255962547"},{"@type":"NRID","@value":"9000411211155"},{"@type":"NRID","@value":"9000257743861"},{"@type":"NRID","@value":"9000412056481"},{"@type":"NRID","@value":"9000398304003"},{"@type":"NRID","@value":"9000361704514"},{"@type":"NRID","@value":"9000398968405"},{"@type":"NRID","@value":"9000380969428"},{"@type":"NRID","@value":"9000242073238"},{"@type":"NRID","@value":"9000399813223"},{"@type":"NRID","@value":"9000412568739"},{"@type":"NRID","@value":"9000368936831"},{"@type":"NRID","@value":"9000412381654"},{"@type":"NRID","@value":"9000414499977"},{"@type":"NRID","@value":"9000399532470"},{"@type":"NRID","@value":"9000402071464"},{"@type":"NRID","@value":"9000255962540"},{"@type":"RESEARCHMAP","@value":"https://researchmap.jp/okiyama"}],"foaf:name":[{"@language":"en","@value":"Okiyama 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