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The ab-initio density matrix renormalization group in practice

Olivares-Amaya, Roberto and Hu, Weifeng and Nakatani, Naoki and Sharma, Sandeep and Yang, Jun and Chan, Garnet Kin-Lic (2015) The ab-initio density matrix renormalization group in practice. Journal of Chemical Physics, 142 (3). Art. No. 034102. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170106-091348676

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Abstract

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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.4905329DOIArticle
http://aip.scitation.org/doi/abs/10.1063/1.4905329?journalCode=jcpPublisherArticle
ORCID:
AuthorORCID
Sharma, Sandeep0000-0002-6598-8887
Yang, Jun0000-0001-8701-9297
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2015 AIP Publishing LLC. Received 14 September 2014; accepted 19 December 2014; published online 15 January 2015. This work was primarily supported by NSF Grant No. OCI-1265278. Additional funding was provided by NSF Grant No. CHE-1265277. The authors acknowledge Helen van Aggelen for useful discussions regarding plot designs, Peter Knowles and Andy May for their help with implementing BLOCK within MOLPRO, Kantharuban Sivalingam for his help with implementing BLOCK within ORCA, and Yihan Shao, for his help with implementing BLOCK within QCHEM.
Funders:
Funding AgencyGrant Number
NSFOCI-1265278
NSFCHE-1265277
Subject Keywords:Wave functions; Tensor methods; Renormalization; Basis sets; Orbital dynamics
Issue or Number:3
Record Number:CaltechAUTHORS:20170106-091348676
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170106-091348676
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73291
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:06 Jan 2017 18:45
Last Modified:03 Oct 2019 16:26

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