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 |
|