Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption
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 coord...
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| Format: | Journal Article |
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Taylor & Francis Ltd
2006
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| Online Access: | http://www.informaworld.com/openurl?genre=article&id=doi:10.1080/08927020600900337 http://hdl.handle.net/20.500.11937/3767 |
| _version_ | 1848744322063663104 |
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| author | Hoft, R. Gale, Julian Ford, M. |
| author_facet | Hoft, R. Gale, Julian Ford, M. |
| author_sort | Hoft, R. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T05:59:37Z |
| format | Journal Article |
| id | curtin-20.500.11937-3767 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T05:59:37Z |
| publishDate | 2006 |
| publisher | Taylor & Francis Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-37672019-02-19T04:26:07Z Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption Hoft, R. Gale, Julian Ford, M. Internal coordinates Thiol adsorption Electronic structure calculations Geometry optimisation 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. 2006 Journal Article http://hdl.handle.net/20.500.11937/3767 http://www.informaworld.com/openurl?genre=article&id=doi:10.1080/08927020600900337 Taylor & Francis Ltd fulltext |
| spellingShingle | Internal coordinates Thiol adsorption Electronic structure calculations Geometry optimisation Hoft, R. Gale, Julian Ford, M. Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption |
| title | Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption |
| title_full | Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption |
| title_fullStr | Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption |
| title_full_unstemmed | Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption |
| title_short | Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption |
| title_sort | implementation of a z-matrix approach within the siesta periodic boudnary conditions code and its application to surface adsorption |
| topic | Internal coordinates Thiol adsorption Electronic structure calculations Geometry optimisation |
| url | http://www.informaworld.com/openurl?genre=article&id=doi:10.1080/08927020600900337 http://hdl.handle.net/20.500.11937/3767 |