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 |
Language | English |
Published |
Berlin
WILEY-VCH Verlag
01.09.2011
WILEY‐VCH Verlag |
Subjects | |
Online Access | Get full text |
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Summary: | 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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Bibliography: | National Science Foundation - No. NSF DMR 09-03225 istex:135CA3F3712874F26AF69184B574297F43B266B6 US Department of Energy - No. DE-FG02-10ER16164 ark:/67375/WNG-NST0TKZD-C National Science Foundation - No. DMR-0548182 US Department of Energy - No. DE-SC0001878 ArticleID:PSSB201147259 |
ISSN: | 0370-1972 1521-3951 |
DOI: | 10.1002/pssb.201147259 |