Lattice dynamics from force-fields as a technique for mineral physics
Theory and computation play an increasingly important role in the field of mineral physics by allowing the scientist to probe environments, such as the deep Earth, that are challenging or impossible to access extensively by experiment. Quantum mechanical methods are often the technique of choice, us...
| Main Authors: | , |
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| Format: | Journal Article |
| Published: |
Geochemistry Society Mineralogical Society of America
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/45880 |
| _version_ | 1848757407377784832 |
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| author | Gale, Julian Wright, Kathleen |
| author_facet | Gale, Julian Wright, Kathleen |
| author_sort | Gale, Julian |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Theory and computation play an increasingly important role in the field of mineral physics by allowing the scientist to probe environments, such as the deep Earth, that are challenging or impossible to access extensively by experiment. Quantum mechanical methods are often the technique of choice, usually based on Kohn-Sham density functional theory as the computationally most practical approach for solids. Although calculations at this level can already be performed on thousands of atoms (Soler et al. 2002; Cankurtaran et al. 2008), the ability to sample nuclear configuration space is often restricted. While density functional theory is typically considered the defacto standard, it is important to remember that with current functionals the results will typically be quantitatively in error with respect to experiment, with occasional qualitative errors (Bilic and Gale 2009). The strength of the method is that the errors are generally systematic and can be anticipated a priori. |
| first_indexed | 2025-11-14T09:27:36Z |
| format | Journal Article |
| id | curtin-20.500.11937-45880 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:27:36Z |
| publishDate | 2010 |
| publisher | Geochemistry Society Mineralogical Society of America |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-458802017-09-13T15:57:25Z Lattice dynamics from force-fields as a technique for mineral physics Gale, Julian Wright, Kathleen Theory and computation play an increasingly important role in the field of mineral physics by allowing the scientist to probe environments, such as the deep Earth, that are challenging or impossible to access extensively by experiment. Quantum mechanical methods are often the technique of choice, usually based on Kohn-Sham density functional theory as the computationally most practical approach for solids. Although calculations at this level can already be performed on thousands of atoms (Soler et al. 2002; Cankurtaran et al. 2008), the ability to sample nuclear configuration space is often restricted. While density functional theory is typically considered the defacto standard, it is important to remember that with current functionals the results will typically be quantitatively in error with respect to experiment, with occasional qualitative errors (Bilic and Gale 2009). The strength of the method is that the errors are generally systematic and can be anticipated a priori. 2010 Journal Article http://hdl.handle.net/20.500.11937/45880 10.2138/rmg.2010.71.18 Geochemistry Society Mineralogical Society of America restricted |
| spellingShingle | Gale, Julian Wright, Kathleen Lattice dynamics from force-fields as a technique for mineral physics |
| title | Lattice dynamics from force-fields as a technique for mineral physics |
| title_full | Lattice dynamics from force-fields as a technique for mineral physics |
| title_fullStr | Lattice dynamics from force-fields as a technique for mineral physics |
| title_full_unstemmed | Lattice dynamics from force-fields as a technique for mineral physics |
| title_short | Lattice dynamics from force-fields as a technique for mineral physics |
| title_sort | lattice dynamics from force-fields as a technique for mineral physics |
| url | http://hdl.handle.net/20.500.11937/45880 |