{"created":"2023-05-15T14:58:17.796423+00:00","id":79078,"links":{},"metadata":{"_buckets":{"deposit":"e4e8be33-e1d7-47fe-a93b-4fade35e57dd"},"_deposit":{"created_by":1,"id":"79078","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"79078"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00079078","sets":["1"]},"author_link":["1004673","1004672","1004670","1004671"],"item_8_biblio_info_7":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2020-02","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"3","bibliographicPageEnd":"1389","bibliographicPageStart":"1376","bibliographicVolumeNumber":"60","bibliographic_titles":[{"bibliographic_title":"Journal of Chemical Information and Modeling"}]}]},"item_8_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"Two types of implementation of the Hartree-Fock exchange energy were developed with the real-space grid approach for the purpose to achieve a high efficiency in the parallel execution of the hybrid exchange functional in the density functional theory (DFT). First, a parallel implementation of the three-dimensional (3D) fast Fourier transform (FFT), referred to as PFFT, was adapted to solve the Poisson equations for the electrostatic potentials of the densities of the orbital pairs. In the other approach, the Poisson equations were solved iteratively through the conjugate gradient (CG) procedures where the operation of Laplacian was parallelized by the domain decomposition scheme. The comparison of the parallel performances for the exchange energy calculation were made between these two approaches and it was revealed that the calculation with the FFT method is faster that that with CG. The method with FFT is more advantageous than CG because the larger band width can be available in the collective MPI communication associated with the parallel execution of FFT. We also implemented the projection operator to circumvent the laborious calculation of the exchange energy at every SCF step, which made a significant contribution to expedite the convergence.","subitem_description_type":"Abstract"}]},"item_8_publisher_8":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"ACS"}]},"item_8_relation_14":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1021/acs.jcim.9b01063","subitem_relation_type_select":"DOI"}}]},"item_8_relation_17":{"attribute_name":"関連サイト","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1021/acs.jcim.9b01063","subitem_relation_type_select":"DOI"}}]},"item_8_source_id_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"1549-9596","subitem_source_identifier_type":"ISSN"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"metadata only access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_14cb"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Takahashi, Hideaki"}],"nameIdentifiers":[{"nameIdentifier":"1004670","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Sakuraba, Shun"}],"nameIdentifiers":[{"nameIdentifier":"1004671","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Morita, Akihiro"}],"nameIdentifiers":[{"nameIdentifier":"1004672","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Shun, Sakuraba","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"1004673","nameIdentifierScheme":"WEKO"}]}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on the Real-Space Grids Using 3D-Parallel Fast Fourier Transform","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on the Real-Space Grids Using 3D-Parallel Fast Fourier Transform"}]},"item_type_id":"8","owner":"1","path":["1"],"pubdate":{"attribute_name":"公開日","attribute_value":"2019-11-08"},"publish_date":"2019-11-08","publish_status":"0","recid":"79078","relation_version_is_last":true,"title":["Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on the Real-Space Grids Using 3D-Parallel Fast Fourier Transform"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-15T19:26:27.680359+00:00"}