Advances and applications in the FIREBALL ab initio tight-binding molecular-dynamics formalism

• Published in: physica status solidi (b) Vol. 248; no. 9; pp. 1989 - 2007
• Main Authors: 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.
• Format: Journal Article
• Language: English
• Published: Berlin WILEY-VCH Verlag 01.09.2011; WILEY‐VCH Verlag
• Subjects: ab initio molecular-dynamics

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,...