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dc.contributor.author Cui, G
dc.contributor.author Fang, W
dc.contributor.author Yang, W
dc.coverage.spatial United States
dc.date.accessioned 2011-06-21T17:26:39Z
dc.date.issued 2010-08-26
dc.identifier http://www.ncbi.nlm.nih.gov/pubmed/20550205
dc.identifier.citation J Phys Chem A, 2010, 114 (33), pp. 8878 - 8883
dc.identifier.uri http://hdl.handle.net/10161/4069
dc.description.abstract Localized molecular orbitals (LMOs) are much more compact representations of electronic degrees of freedom than canonical molecular orbitals (CMOs). The most compact representation is provided by nonorthogonal localized molecular orbitals (NOLMOs), which are linearly independent but are not orthogonal. Both LMOs and NOLMOs are thus useful for linear-scaling calculations of electronic structures for large systems. Recently, NOLMOs have been successfully applied to linear-scaling calculations with density functional theory (DFT) and to reformulating time-dependent density functional theory (TDDFT) for calculations of excited states and spectroscopy. However, a challenge remains as NOLMO construction from CMOs is still inefficient for large systems. In this work, we develop an efficient method to accelerate the NOLMO construction by using predefined centroids of the NOLMO and thereby removing the nonlinear equality constraints in the original method ( J. Chem. Phys. 2004 , 120 , 9458 and J. Chem. Phys. 2000 , 112 , 4 ). Thus, NOLMO construction becomes an unconstrained optimization. Its efficiency is demonstrated for the selected saturated and conjugated molecules. Our method for fast NOLMO construction should lead to efficient DFT and NOLMO-TDDFT applications to large systems.
dc.format.extent 8878 - 8883
dc.language ENG
dc.language.iso en_US en_US
dc.relation.ispartof J Phys Chem A
dc.relation.isversionof 10.1021/jp1027838
dc.title Efficient construction of nonorthogonal localized molecular orbitals in large systems.
dc.title.alternative en_US
dc.type Journal Article
dc.description.version Version of Record en_US
duke.date.pubdate 2010-8-26 en_US
duke.description.endpage 8883 en_US
duke.description.issue 33 en_US
duke.description.startpage 8878 en_US
duke.description.volume 114 en_US
dc.relation.journal Journal of Physical Chemistry a en_US
pubs.author-url http://www.ncbi.nlm.nih.gov/pubmed/20550205
pubs.issue 33
pubs.organisational-group /Duke
pubs.organisational-group /Duke/Institutes and Provost's Academic Units
pubs.organisational-group /Duke/Institutes and Provost's Academic Units/Initiatives
pubs.organisational-group /Duke/Institutes and Provost's Academic Units/Initiatives/Energy Initiative
pubs.organisational-group /Duke/Trinity College of Arts & Sciences
pubs.organisational-group /Duke/Trinity College of Arts & Sciences/Chemistry
pubs.organisational-group /Duke/Trinity College of Arts & Sciences/Physics
pubs.publication-status Published
pubs.volume 114
dc.identifier.eissn 1520-5215

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