Advances and applications in the FIREBALL ab initio tight-binding molecular-dynamics formalism
One of the outstanding advancements in electronic‐structure density‐functional methods is the Sankey–Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; a method for computing total energies and forces, within an ab initio tight‐binding formalism. Over the past two decades,...
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| Published in | physica status solidi (b) Vol. 248; no. 9; pp. 1989 - 2007 |
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| Main Authors | , , , , , , , , , , , |
| Format | Journal Article |
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01.09.2011
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| Abstract | One of the outstanding advancements in electronic‐structure density‐functional methods is the Sankey–Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; a method for computing total energies and forces, within an ab initio tight‐binding formalism. Over the past two decades, several improvements to the method have been proposed and utilized to calculate materials ranging from biomolecules to semiconductors. In particular, the improved method (called FIREBALL) uses separable pseudopotentials and goes beyond the minimal sp3 basis set of the SN method, allowing for double numerical (DN) basis sets with the addition of polarization orbitals and d‐orbitals to the basis set. Herein, we report a review of the method, some improved theoretical developments, and some recent application to a variety of systems. |
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| AbstractList | One of the outstanding advancements in electronic‐structure density‐functional methods is the Sankey–Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; a method for computing total energies and forces, within an ab initio tight‐binding formalism. Over the past two decades, several improvements to the method have been proposed and utilized to calculate materials ranging from biomolecules to semiconductors. In particular, the improved method (called FIREBALL) uses separable pseudopotentials and goes beyond the minimal sp3 basis set of the SN method, allowing for double numerical (DN) basis sets with the addition of polarization orbitals and d‐orbitals to the basis set. Herein, we report a review of the method, some improved theoretical developments, and some recent application to a variety of systems. |
| Author | Trabada, Daniel G. Drabold, David A. Wang, Hong Jelínek, Pavel Abad, Enrique Haycock, Barry Lewis, James P. Ortega, José Tomfohr, John K. Demkov, Alexander A. Wang, Hao Adams, Gary |
| Author_xml | – sequence: 1 givenname: James P. surname: Lewis fullname: Lewis, James P. email: james.lewis@mail.wvu.edu organization: Department of Physics, West Virginia University, Morgantown, WV 26506-6315, USA – sequence: 2 givenname: Pavel surname: Jelínek fullname: Jelínek, Pavel organization: Institute of Physics, Czech Academy of Sciences, Cukrovarnická 10, 162 53, Praha 6, Czech Republic – sequence: 3 givenname: José surname: Ortega fullname: Ortega, José organization: Departmento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, Madrid 28049, Spain – sequence: 4 givenname: Alexander A. surname: Demkov fullname: Demkov, Alexander A. organization: Department of Physics, The University of Texas at Austin, Austin, TX 78712-1081, USA – sequence: 5 givenname: Daniel G. surname: Trabada fullname: Trabada, Daniel G. organization: Departmento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, Madrid 28049, Spain – sequence: 6 givenname: Barry surname: Haycock fullname: Haycock, Barry organization: Department of Physics, West Virginia University, Morgantown, WV 26506-6315, USA – sequence: 7 givenname: Hao surname: Wang fullname: Wang, Hao organization: Department of Physics, West Virginia University, Morgantown, WV 26506-6315, USA – sequence: 8 givenname: Gary surname: Adams fullname: Adams, Gary organization: Department of Physics, Arizona State University, Tempe, AZ 85217-1504, USA – sequence: 9 givenname: John K. surname: Tomfohr fullname: Tomfohr, John K. organization: Department of Physics, Arizona State University, Tempe, AZ 85217-1504, USA – sequence: 10 givenname: Enrique surname: Abad fullname: Abad, Enrique organization: Departmento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, Madrid 28049, Spain – sequence: 11 givenname: Hong surname: Wang fullname: Wang, Hong organization: Department of Physics, West Virginia University, Morgantown, WV 26506-6315, USA – sequence: 12 givenname: David A. surname: Drabold fullname: Drabold, David A. organization: Department of Physics and Astronomy, Ohio University, Athens, OH 45701, USA |
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| Title | Advances and applications in the FIREBALL ab initio tight-binding molecular-dynamics formalism |
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