The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction
A review is presented of the nonequilibrium Green's function (NEGF) method "gDFTB" for evaluating elastic and inelastic conduction through single molecules employing the density functional tight-binding (DFTB) electronic structure method. This focuses on the possible advantages that D...
| Main Authors: | , , , , , , , |
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| Format: | Journal Article |
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American Chemical Society
2007
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| Online Access: | http://pubs.acs.org/cgi-bin/article.cgi/jpcafh/2007/111/i26/pdf/jp070598y.pdf http://hdl.handle.net/20.500.11937/25771 |
| _version_ | 1848751800798150656 |
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| author | Reimers, J. Solomon, G. Gagliardi, A. Bilic, Ante Hush, N. Frauenheim, T. Di Carlo, A. Pecchia, A. |
| author_facet | Reimers, J. Solomon, G. Gagliardi, A. Bilic, Ante Hush, N. Frauenheim, T. Di Carlo, A. Pecchia, A. |
| author_sort | Reimers, J. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | A review is presented of the nonequilibrium Green's function (NEGF) method "gDFTB" for evaluating elastic and inelastic conduction through single molecules employing the density functional tight-binding (DFTB) electronic structure method. This focuses on the possible advantages that DFTB implementations of NEGF have over conventional methods based on density functional theory, including not only the ability to treat large irregular metal-molecule junctions with high nonequilibrium thermal distributions but perhaps also the ability to treat dispersive forces, bond breakage, and open-shell systems and to avoid large band lineup errors. New results are presented indicating that DFTB provides a useful depiction of simple gold-thiol interactions. Symmetry is implemented in DFTB, and the advantages it brings in terms of large savings of computational resources with significant increase in numerical stability are described. The power of DFTB is then harnessed to allow the use of gDFTB as a real-time tool to discover the nature of the forces that control inelastic charge transport through molecules and the role of molecular symmetry in determining both elastic and inelastic transport. Future directions for the development of the method are discussed. |
| first_indexed | 2025-11-14T07:58:29Z |
| format | Journal Article |
| id | curtin-20.500.11937-25771 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:58:29Z |
| publishDate | 2007 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-257712017-01-30T12:50:09Z The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction Reimers, J. Solomon, G. Gagliardi, A. Bilic, Ante Hush, N. Frauenheim, T. Di Carlo, A. Pecchia, A. A review is presented of the nonequilibrium Green's function (NEGF) method "gDFTB" for evaluating elastic and inelastic conduction through single molecules employing the density functional tight-binding (DFTB) electronic structure method. This focuses on the possible advantages that DFTB implementations of NEGF have over conventional methods based on density functional theory, including not only the ability to treat large irregular metal-molecule junctions with high nonequilibrium thermal distributions but perhaps also the ability to treat dispersive forces, bond breakage, and open-shell systems and to avoid large band lineup errors. New results are presented indicating that DFTB provides a useful depiction of simple gold-thiol interactions. Symmetry is implemented in DFTB, and the advantages it brings in terms of large savings of computational resources with significant increase in numerical stability are described. The power of DFTB is then harnessed to allow the use of gDFTB as a real-time tool to discover the nature of the forces that control inelastic charge transport through molecules and the role of molecular symmetry in determining both elastic and inelastic transport. Future directions for the development of the method are discussed. 2007 Journal Article http://hdl.handle.net/20.500.11937/25771 http://pubs.acs.org/cgi-bin/article.cgi/jpcafh/2007/111/i26/pdf/jp070598y.pdf American Chemical Society restricted |
| spellingShingle | Reimers, J. Solomon, G. Gagliardi, A. Bilic, Ante Hush, N. Frauenheim, T. Di Carlo, A. Pecchia, A. The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction |
| title | The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction |
| title_full | The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction |
| title_fullStr | The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction |
| title_full_unstemmed | The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction |
| title_short | The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction |
| title_sort | green's function density functional tight-binding (gdftb) method for molecular electronic conduction |
| url | http://pubs.acs.org/cgi-bin/article.cgi/jpcafh/2007/111/i26/pdf/jp070598y.pdf http://hdl.handle.net/20.500.11937/25771 |