The effect of reciprocal-space sampling and basis set quality on the calculated conductance of a molecular junction

Hoft, RC; Ford, MJ; Cortie, MB

The effect of reciprocal-space sampling and basis set quality on the calculated conductance of a molecular junction

Hoft, RC Ford, MJ

Cortie, MB

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Publication Type:: Journal Article
Citation:: Molecular Simulation, 2007, 33 (11), pp. 897 - 904
Issue Date:: 2007-09-01

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Field	Value	Language
dc.contributor.author	Hoft, RC	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.contributor.author	Cortie, MB https://orcid.org/0000-0003-3202-6398	en_US
dc.date.issued	2007-09-01	en_US
dc.identifier.citation	Molecular Simulation, 2007, 33 (11), pp. 897 - 904	en_US
dc.identifier.issn	0892-7022	en_US
dc.identifier.uri	http://hdl.handle.net/10453/3507
dc.description.abstract	We perform density functional theory and non-equilibrium Green's function calculations of the conductance of a gold wire and a 1,4-phenylenedimethanethiol (XYL) molecule adsorbed between Au(111) electrodes using the TranSIESTA software package. The effect of varying different computational parameters is investigated. We find that the conductance is more sensitive to the reciprocal-space sampling grid than the quality of the basis set employed. The conductance can vary up to a factor of five as a result of the choice of computational parameters. We report a set of computational parameters that yields a well-converged conductance value.	en_US
dc.relation.ispartof	Molecular Simulation	en_US
dc.relation.isbasedon	10.1080/08927020701435811	en_US
dc.subject.classification	Chemical Physics	en_US
dc.title	The effect of reciprocal-space sampling and basis set quality on the calculated conductance of a molecular junction	en_US
dc.type	Journal Article
utslib.citation.volume	11	en_US
utslib.citation.volume	33	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
dc.location.activity	ISI:000260908700006
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
utslib.copyright.status	open_access
pubs.issue	11	en_US
pubs.publication-status	Published	en_US
pubs.volume	33	en_US

Abstract:

We perform density functional theory and non-equilibrium Green's function calculations of the conductance of a gold wire and a 1,4-phenylenedimethanethiol (XYL) molecule adsorbed between Au(111) electrodes using the TranSIESTA software package. The effect of varying different computational parameters is investigated. We find that the conductance is more sensitive to the reciprocal-space sampling grid than the quality of the basis set employed. The conductance can vary up to a factor of five as a result of the choice of computational parameters. We report a set of computational parameters that yields a well-converged conductance value.

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http://hdl.handle.net/10453/3507