The SIESTA method for ab initio order-N materials simulation
We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with th...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
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IOP Publishing Ltd
2002
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| Online Access: | http://www.iop.org/EJ/journal/0953-8984/1 http://hdl.handle.net/20.500.11937/19223 |
| _version_ | 1848749971213385728 |
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| author | Gale, Julian Soler, J. Artacho, E. Garcia, A. Junquera, J. Ordejon, P. Sanchez-Portal, D. |
| author_facet | Gale, Julian Soler, J. Artacho, E. Garcia, A. Junquera, J. Ordejon, P. Sanchez-Portal, D. |
| author_sort | Gale, Julian |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with the local spin density or generalized gradient approximations. The basis functions and the electron density are projected on a real-space grid, in order to calculate the Hartree and exchange-correlation potentials and matrix elements, with a number of operations that scales linearly with the size of the system. We use a modified energy functional, whose minimization produces orthogonal wavefunctions and the same energy and density as the Kohn-Sham energy functional, without the need for an explicit orthogonalization. Additionally, using localized Wannier-like electron wavefunctions allows the computation time and memory required to minimize the energy to also scale linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, thus allowing structural relaxation and molecular dynamics simulations. |
| first_indexed | 2025-11-14T07:29:24Z |
| format | Journal Article |
| id | curtin-20.500.11937-19223 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:29:24Z |
| publishDate | 2002 |
| publisher | IOP Publishing Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-192232017-09-13T16:04:39Z The SIESTA method for ab initio order-N materials simulation Gale, Julian Soler, J. Artacho, E. Garcia, A. Junquera, J. Ordejon, P. Sanchez-Portal, D. materials density functional theory linear-scaling ab initio theory We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with the local spin density or generalized gradient approximations. The basis functions and the electron density are projected on a real-space grid, in order to calculate the Hartree and exchange-correlation potentials and matrix elements, with a number of operations that scales linearly with the size of the system. We use a modified energy functional, whose minimization produces orthogonal wavefunctions and the same energy and density as the Kohn-Sham energy functional, without the need for an explicit orthogonalization. Additionally, using localized Wannier-like electron wavefunctions allows the computation time and memory required to minimize the energy to also scale linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, thus allowing structural relaxation and molecular dynamics simulations. 2002 Journal Article http://hdl.handle.net/20.500.11937/19223 10.1088/0953-8984/14/11/302 http://www.iop.org/EJ/journal/0953-8984/1 IOP Publishing Ltd unknown |
| spellingShingle | materials density functional theory linear-scaling ab initio theory Gale, Julian Soler, J. Artacho, E. Garcia, A. Junquera, J. Ordejon, P. Sanchez-Portal, D. The SIESTA method for ab initio order-N materials simulation |
| title | The SIESTA method for ab initio order-N materials simulation |
| title_full | The SIESTA method for ab initio order-N materials simulation |
| title_fullStr | The SIESTA method for ab initio order-N materials simulation |
| title_full_unstemmed | The SIESTA method for ab initio order-N materials simulation |
| title_short | The SIESTA method for ab initio order-N materials simulation |
| title_sort | siesta method for ab initio order-n materials simulation |
| topic | materials density functional theory linear-scaling ab initio theory |
| url | http://www.iop.org/EJ/journal/0953-8984/1 http://hdl.handle.net/20.500.11937/19223 |