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Advances and applications in the F IREBALL ab initio tight‐binding molecular‐dynamics formalism
Author(s) -
Lewis James P.,
Jelínek Pavel,
Ortega José,
Demkov Alexander A.,
Trabada Daniel G.,
Haycock Barry,
Wang Hao,
Adams Gary,
Tomfohr John K.,
Abad Enrique,
Wang Hong,
Drabold David A.
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147259
Subject(s) - formalism (music) , basis set , atomic orbital , ab initio , tight binding , separable space , physics , electronic structure , quantum mechanics , ab initio quantum chemistry methods , molecular physics , chemistry , computational chemistry , molecule , mathematics , mathematical analysis , electron , art , musical , visual arts
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 F IREBALL ) uses separable pseudopotentials and goes beyond the minimal sp 3 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.