Show simple item record Cui, G Fang, W Yang, W
dc.coverage.spatial England 2011-06-21T17:27:13Z 2010-01-14
dc.identifier.citation Phys Chem Chem Phys, 2010, 12 (2), pp. 416 - 421
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.format.extent 416 - 421
dc.language eng
dc.language.iso en_US en_US
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 en_US
dc.type Journal Article
dc.description.version Version of Record en_US 2010-00-00 en_US
duke.description.endpage 421 en_US
duke.description.issue 2 en_US
duke.description.startpage 416 en_US
duke.description.volume 12 en_US
dc.relation.journal Physical Chemistry Chemical Physics en_US
pubs.issue 2
pubs.organisational-group /Duke
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 12
dc.identifier.eissn 1463-9084

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