Implementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption

Hoft, RC; Gale, JD; Ford, MJ

Implementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption

Hoft, RC Gale, JD Ford, MJ

Permalink

Publication Type:: Journal Article
Citation:: Molecular Simulation, 2006, 32 (8), pp. 595 - 600
Issue Date:: 2006-07-01

Open Access

Copyright Clearance Process

Recently Added
In Progress
Open Access

This item is open access.

Adobe PDF

Download full textAdobe PDF (154.79 kB)

View on publisher's site

View statistics

Full metadata record

Field	Value	Language
dc.contributor.author	Hoft, RC	en_US
dc.contributor.author	Gale, JD	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.date.issued	2006-07-01	en_US
dc.identifier.citation	Molecular Simulation, 2006, 32 (8), pp. 595 - 600	en_US
dc.identifier.issn	0892-7022	en_US
dc.identifier.uri	http://hdl.handle.net/10453/495
dc.description.abstract	We implement a flexible Z-matrix approach in the density functional theory (DFT) periodic boundary conditions code, SIESTA. This allows a mixture of Z-matrix and Cartesian coordinates to be used for geometry specification and optimisation. In addition, geometry constraints in the form of fixed coordinates and fixed linear relationships between coordinates can be specified. A Z-matrix approach in condensed phase calculations can be advantageous, for example in studying molecular adsorption onto a surface, both in terms of flexibility and efficiency. We demonstrate our implementation for the case of thiol adsorption on the Au(111) surface.	en_US
dc.relation.ispartof	Molecular Simulation	en_US
dc.relation.isbasedon	10.1080/08927020600900337	en_US
dc.subject.classification	Chemical Physics	en_US
dc.title	Implementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption	en_US
dc.type	Journal Article
utslib.citation.volume	8	en_US
utslib.citation.volume	32	en_US
utslib.for	0204 Condensed Matter Physics	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
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
utslib.copyright.status	open_access
pubs.issue	8	en_US
pubs.publication-status	Published	en_US
pubs.volume	32	en_US

Abstract:

We implement a flexible Z-matrix approach in the density functional theory (DFT) periodic boundary conditions code, SIESTA. This allows a mixture of Z-matrix and Cartesian coordinates to be used for geometry specification and optimisation. In addition, geometry constraints in the form of fixed coordinates and fixed linear relationships between coordinates can be specified. A Z-matrix approach in condensed phase calculations can be advantageous, for example in studying molecular adsorption onto a surface, both in terms of flexibility and efficiency. We demonstrate our implementation for the case of thiol adsorption on the Au(111) surface.

Please use this identifier to cite or link to this item:

http://hdl.handle.net/10453/495