{"corpus_id":45476858,"paper_sha":"68bc200727f8bf5f8a52328c331c7630156041f7","doi":"10.1063/1.3528935","arxiv_id":"1008.4943","pmid":21280703,"pmcid":null,"mag_id":2077538128,"dblp_id":null,"acl_id":null,"title":"Tensor factorizations of local second-order Møller-Plesset theory.","year":2010,"publication_date":"2010-08-29","venue":"Journal of Chemical Physics","journal":{"name":"The Journal of chemical physics","pages":"\n          044123\n        ","volume":"134 4"},"journal_issn":null,"journal_title":null,"publication_types":["JournalArticle"],"pubmed_pub_types":["Journal Article"],"s2_fields_of_study":["Medicine","Physics"],"reference_count":61,"citation_count":168,"influential_citation_count":0,"is_open_access":true,"arxiv_categories":["physics.comp-ph","quant-ph"],"arxiv_license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","arxiv_journal_ref":null,"mesh_headings":null,"chemicals":null,"comments_corrections":null,"source_flags":5,"s2_open_access_pdf_url":"https://authors.library.caltech.edu/records/1w69c-dkt81/files/1_2E3528935.pdf?download=1","s2_open_access_landing_url":"https://www.semanticscholar.org/paper/68bc200727f8bf5f8a52328c331c7630156041f7","s2_open_access_license":"mit","s2_open_access_status":"GREEN","pmc_open_access_pdf_url":null,"pmc_open_access_landing_url":null,"pmc_open_access_license":null,"pmc_open_access_status":null,"unpaywall_open_access_pdf_url":null,"unpaywall_open_access_landing_url":null,"unpaywall_open_access_license":null,"unpaywall_open_access_status":null,"abstract":"Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we first describe a general view of tensor factorization for the compact representation of electronic wavefunctions. Next, we use this language to construct a low-complexity representation of the doubles amplitudes in local second-order Møller-Plesset perturbation theory. We introduce two approximations--the direct orbital-specific virtual approximation and the full orbital-specific virtual approximation. In these approximations, each occupied orbital is associated with a small set of correlating virtual orbitals. Conceptually, the representation lies between the projected atomic orbital representation in Pulay-Saebø local correlation theories and pair natural orbital correlation theories. We have tested the orbital-specific virtual approximations on a variety of systems and properties including total energies, reaction energies, and potential energy curves. Compared to the Pulay-Saebø ansatz, we find that these approximations exhibit favorable accuracy and computational times while yielding smooth potential energy curves.","claims":[{"public_id":"cl_66bc0fbf348b40448a3a1dc45e5a436f","status":"active","text":"Across total energies, reaction energies, and potential energy curves, the orbital-specific virtual approximations show favorable accuracy and computational times relative to the Pulay-Saebø ansatz, while yielding smooth potential energy curves.","confidence":0.94,"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":171,"public_id":"b9tnx83g25","public_label":"eunsjani 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approximations occupy an intermediate conceptual position between Pulay-Saebø local correlation theories and pair natural orbital correlation theories.","confidence":0.89,"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":171,"public_id":"b9tnx83g25","public_label":"eunsjani (b9tnx83g25)","roles":["review"],"url":"https://sah.borca.ai/u/b9tnx83g25"}],"url":"https://sah.borca.ai/claims/cl_6ee7e5392b7faf1ffbf54b20a27714cb"},{"public_id":"cl_ebb255ad4a3fecb59a242cd69a7cd80c","status":"active","text":"Two approximations are introduced, and in both each occupied orbital is associated with a small set of correlating virtual orbitals.","confidence":0.96,"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple 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