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Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenes

Chan, Garnet Kin-Lic and Van Voorhis, Troy (2005) Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenes. Journal of Chemical Physics, 122 (20). p. 204101. ISSN 0021-9606. doi:10.1063/1.1899124. https://resolver.caltech.edu/CaltechAUTHORS:20161220-115104349

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Abstract

We describe the theory and implementation of two extensions to the density-matrix renormalization-group (DMRG) algorithm in quantum chemistry: (i) to work with an underlying nonorthogonal one-particle basis (using a biorthogonal formulation) and (ii) to use non-Hermitian and complex operators and complex wave functions, which occur naturally in biorthogonal formulations. Using these developments, we carry out ground-state calculations on ethene, butadiene, and hexatriene, in a polarized atomic-orbital basis. The description of correlation in these systems using a localized nonorthogonal basis is improved over molecular-orbital DMRG calculations, and comparable to or better than coupled-cluster calculations, although we encountered numerical problems associated with non-Hermiticity. We believe that the non-Hermitian DMRG algorithm may further become useful in conjunction with other non-Hermitian Hamiltonians, for example, similarity-transformed coupled-cluster Hamiltonians.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.1899124DOIArticle
http://aip.scitation.org/doi/full/10.1063/1.1899124PublisherArticle
ORCID:
AuthorORCID
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2005 American Institute of Physics. Received 7 December 2004; accepted 9 March 2005; published online 20 May 2005. One of the authors (G.K.-L.C.) would like to acknowledge support from Cornell University. Another author (T.V.V.) would like to acknowledge support from MIT.
Funders:
Funding AgencyGrant Number
Cornell UniversityUNSPECIFIED
Massachusetts Institute of Technology (MIT)UNSPECIFIED
Issue or Number:20
DOI:10.1063/1.1899124
Record Number:CaltechAUTHORS:20161220-115104349
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20161220-115104349
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:72983
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:20 Dec 2016 20:18
Last Modified:11 Nov 2021 05:09

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