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Article: The ab-initio density matrix renormalization group in practice

TitleThe ab-initio density matrix renormalization group in practice
Authors
Issue Date2015
Citation
Journal of Chemical Physics, 2015, v. 142, n. 3 How to Cite?
Abstract© 2015 AIP Publishing LLC.The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.
Persistent Identifierhttp://hdl.handle.net/10722/231094
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959

 

DC FieldValueLanguage
dc.contributor.authorOlivares-Amaya, Roberto-
dc.contributor.authorHu, Weifeng-
dc.contributor.authorNakatani, Naoki-
dc.contributor.authorSharma, Sandeep-
dc.contributor.authorYang, Jun-
dc.contributor.authorChan, Garnet Kin Lic-
dc.date.accessioned2016-09-02T08:21:28Z-
dc.date.available2016-09-02T08:21:28Z-
dc.date.issued2015-
dc.identifier.citationJournal of Chemical Physics, 2015, v. 142, n. 3-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10722/231094-
dc.description.abstract© 2015 AIP Publishing LLC.The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.-
dc.languageeng-
dc.relation.ispartofJournal of Chemical Physics-
dc.titleThe ab-initio density matrix renormalization group in practice-
dc.typeArticle-
dc.description.natureLink_to_subscribed_fulltext-
dc.identifier.doi10.1063/1.4905329-
dc.identifier.scopuseid_2-s2.0-84923791846-
dc.identifier.volume142-
dc.identifier.issue3-
dc.identifier.spagenull-
dc.identifier.epagenull-

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