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Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group

Hachmann, Johannes and Cardoen, Wim and Chan, Garnet Kin-Lic (2006) Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group. Journal of Chemical Physics, 125 (14). Art. No. 144101. ISSN 0021-9606. doi:10.1063/1.2345196.

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We have devised a local ab initio density matrix renormalization group algorithm to describe multireference correlations in large systems. For long molecules that are extended in one of their spatial dimensions, we can obtain an exact characterization of correlation, in the given basis, with a cost that scales only quadratically with the size of the system. The reduced scaling is achieved solely through integral screening and without the construction of correlation domains. We demonstrate the scaling, convergence, and robustness of the algorithm in polyenes and hydrogen chains. We converge to exact correlation energies (in the sense of full configuration interaction, with 1–10μE_h precision) in all cases and correlate up to 100 electrons in 100 active orbitals. We further use our algorithm to obtain exact energies for the metal-insulator transition in hydrogen chains and compare and contrast our results with those from conventional quantum chemical methods.

Item Type:Article
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URLURL TypeDescription Paper
Hachmann, Johannes0000-0003-4501-4118
Chan, Garnet Kin-Lic0000-0001-8009-6038
Alternate Title:Quadratic Scaling Multireference Correlation in Long Molecules with the Density Matrix Renormalization Group
Additional Information:© 2006 American Institute of Physics. Received 8 June 2006; accepted 2 August 2006; published online 9 October 2006. One of the authors (J.H.) is funded by a Kekulé Fellowship of the Fond der Chemischen Industrie (Fund of the German Chemical Industry). Another author (G.K.C.) acknowledges support from Cornell University and the Cornell Center for Materials Research (CCMR). Computations were carried out in part on the Nanolab-Cluster of the Cornell NanoScale Science & Technology Facility (CNF) supported by NSF ECS 03-05765.
Funding AgencyGrant Number
Fond der Chemischen IndustrieUNSPECIFIED
Cornell UniversityUNSPECIFIED
NSFECS 03-05765
Department of Energy (DOE)DE-AC06-76RLO 1830
Issue or Number:14
Record Number:CaltechAUTHORS:20161220-115105133
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:72986
Deposited By: Donna Wrublewski
Deposited On:20 Dec 2016 21:00
Last Modified:11 Nov 2021 05:09

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