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Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.

dc.contributor.author Cui, Ganglong
dc.contributor.author Fang, Weihai
dc.contributor.author Yang, Weitao
dc.coverage.spatial England
dc.date.accessioned 2011-06-21T17:27:13Z
dc.date.issued 2010-01-14
dc.identifier http://www.ncbi.nlm.nih.gov/pubmed/20023819
dc.identifier.uri https://hdl.handle.net/10161/4117
dc.description.abstract Time-dependent density functional theory (TDDFT) has broad application in the study of electronic response, excitation and transport. To extend such application to large and complex systems, we develop a reformulation of TDDFT equations in terms of non-orthogonal localized molecular orbitals (NOLMOs). NOLMO is the most localized representation of electronic degrees of freedom and has been used in ground state calculations. In atomic orbital (AO) representation, the sparsity of NOLMO is transferred to the coefficient matrix of molecular orbitals (MOs). Its novel use in TDDFT here leads to a very simple form of time propagation equations which can be solved with linear-scaling effort. We have tested the method for several long-chain saturated and conjugated molecular systems within the self-consistent charge density-functional tight-binding method (SCC-DFTB) and demonstrated its accuracy. This opens up pathways for TDDFT applications to large bio- and nano-systems.
dc.language eng
dc.language.iso en_US
dc.publisher Royal Society of Chemistry (RSC)
dc.relation.ispartof Phys Chem Chem Phys
dc.relation.isversionof 10.1039/b916688b
dc.title Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.
dc.title.alternative
dc.type Journal article
duke.contributor.id Yang, Weitao|0110948
dc.description.version Version of Record
duke.date.pubdate 2010-00-00
duke.description.issue 2
duke.description.volume 12
dc.relation.journal Physical Chemistry Chemical Physics
pubs.author-url http://www.ncbi.nlm.nih.gov/pubmed/20023819
pubs.begin-page 416
pubs.end-page 421
pubs.issue 2
pubs.organisational-group Chemistry
pubs.organisational-group Duke
pubs.organisational-group Physics
pubs.organisational-group Trinity College of Arts & Sciences
pubs.publication-status Published
pubs.volume 12
dc.identifier.eissn 1463-9084


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