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dc.contributor.author
Peng, Daoling
dc.contributor.author
Middendorf, Nils
dc.contributor.author
Weigend, Florian
dc.contributor.author
Reiher, Markus
dc.date.accessioned
2020-07-09T13:13:54Z
dc.date.available
2017-06-10T17:24:39Z
dc.date.available
2020-07-09T13:13:54Z
dc.date.issued
2013-05-14
dc.identifier.issn
0021-9606
dc.identifier.issn
1089-7690
dc.identifier.other
10.1063/1.4803693
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/67319
dc.description.abstract
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the relativistic decoupling transformation has to be evaluated with primitive functions, the construction of the relativistic one-electron Hamiltonian becomes the bottleneck of the whole calculation for large molecules. For the established exact-decoupling protocols, a minimal matrix operation count is established and discussed in detail. Furthermore, we apply our recently developed local DLU scheme [D. Peng and M. Reiher, J. Chem. Phys. 136, 244108 (2012)] https://doi.org/10.1063/1.4729788. to accelerate this step. With our new implementation two-component relativistic density functional calculations can be performed invoking the resolution-of-identity density-fitting approximation and (Abelian as well as non-Abelian) point group symmetry to accelerate both the exact-decoupling and the two-electron part. The capability of our implementation is illustrated at the example of silver clusters with up to 309 atoms, for which the cohesive energy is calculated and extrapolated to the bulk. © 2013 AIP Publishing LLC.
en_US
dc.language.iso
en
en_US
dc.publisher
American Institute of Physics
en_US
dc.title
An efficient implementation of two-component relativistic exact-decoupling methods for large molecules
en_US
dc.type
Journal Article
dc.date.published
2013-05-09
ethz.journal.title
The Journal of Chemical Physics
ethz.journal.volume
138
en_US
ethz.journal.issue
18
en_US
ethz.journal.abbreviated
J. Chem. Phys.
ethz.pages.start
184105
en_US
ethz.size
14 p.
en_US
ethz.identifier.wos
ethz.publication.place
Melville, NY
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02515 - Laboratorium für Physikalische Chemie / Laboratory of Physical Chemistry::03736 - Reiher, Markus / Reiher, Markus
en_US
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02515 - Laboratorium für Physikalische Chemie / Laboratory of Physical Chemistry::03736 - Reiher, Markus / Reiher, Markus
ethz.date.deposited
2017-06-10T17:28:34Z
ethz.source
ECIT
ethz.identifier.importid
imp593650a29bc9383277
ethz.ecitpid
pub:107228
ethz.eth
yes
en_US
ethz.availability
Metadata only
en_US
ethz.rosetta.installDate
2017-07-14T15:09:27Z
ethz.rosetta.lastUpdated
2021-02-15T15:23:30Z
ethz.rosetta.versionExported
true
ethz.COinS
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