SIESTA: A Linear-Scaling Method for Density Functional Calculations
The last two decades has seen the rise of density functional theory (DFT) from a technique largely confined to solid state physics to become arguably the most popular quantum mechanical technique, embraced by chemists, geologists and most scientific disciplines that are concerned with the atomic str...
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| Format: | Book Chapter |
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Wiley & Sons Inc.
2011
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| Online Access: | http://hdl.handle.net/20.500.11937/12910 |
| _version_ | 1848748207444590592 |
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| author | Gale, Julian |
| author2 | Jeffrey R Reimers |
| author_facet | Jeffrey R Reimers Gale, Julian |
| author_sort | Gale, Julian |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The last two decades has seen the rise of density functional theory (DFT) from a technique largely confined to solid state physics to become arguably the most popular quantum mechanical technique, embraced by chemists, geologists and most scientific disciplines that are concerned with the atomic structure of nature. This popularity has arisen largely from its ability to provide a reasonable quality description of properties at a relative modest computational cost in comparison to traditional wavefunction theory based approaches. Whilst density functional theory in its purest sense is an exact theory. |
| first_indexed | 2025-11-14T07:01:22Z |
| format | Book Chapter |
| id | curtin-20.500.11937-12910 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:01:22Z |
| publishDate | 2011 |
| publisher | Wiley & Sons Inc. |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-129102017-01-30T11:33:32Z SIESTA: A Linear-Scaling Method for Density Functional Calculations Gale, Julian Jeffrey R Reimers The last two decades has seen the rise of density functional theory (DFT) from a technique largely confined to solid state physics to become arguably the most popular quantum mechanical technique, embraced by chemists, geologists and most scientific disciplines that are concerned with the atomic structure of nature. This popularity has arisen largely from its ability to provide a reasonable quality description of properties at a relative modest computational cost in comparison to traditional wavefunction theory based approaches. Whilst density functional theory in its purest sense is an exact theory. 2011 Book Chapter http://hdl.handle.net/20.500.11937/12910 Wiley & Sons Inc. restricted |
| spellingShingle | Gale, Julian SIESTA: A Linear-Scaling Method for Density Functional Calculations |
| title | SIESTA: A Linear-Scaling Method for Density Functional Calculations |
| title_full | SIESTA: A Linear-Scaling Method for Density Functional Calculations |
| title_fullStr | SIESTA: A Linear-Scaling Method for Density Functional Calculations |
| title_full_unstemmed | SIESTA: A Linear-Scaling Method for Density Functional Calculations |
| title_short | SIESTA: A Linear-Scaling Method for Density Functional Calculations |
| title_sort | siesta: a linear-scaling method for density functional calculations |
| url | http://hdl.handle.net/20.500.11937/12910 |