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Front Cover: Large‐scale simulations in materials science (Phys. Status Solidi B 9/2011)
Author(s) -
Drabold David,
Demkov Alex,
Lewis James P.,
Ortega José,
Windl Wolfgang,
Lindsay Stuart
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201190027
Subject(s) - front cover , atomic orbital , cover (algebra) , scale (ratio) , atomic units , atomic radius , nanotechnology , physics , engineering physics , materials science , electron , quantum mechanics , engineering , mechanical engineering
The front cover image of this issue shows the “Fireball” – an artistic ball and stick view (by Daniel G. Trabada) of the β‐SiC(100) surface. The background alludes to the firstprinciples molecular‐dynamics technique FIREBALL (see the Review Article by James P. Lewis et al. on pp. 1989–2007 ): The “fireball” orbitals used in this computational approach are obtained from atomic calculations in which the orbitals are confined within a given cut‐off radius. The effect of this confinement is to increase the energy of the atoms, depicted here as microscopic “balls of fire”. The FIREBALL method is based on the Sankey–Niklewski approach, one of the outstanding advancements in electronic structure density‐functional methods. Lewis et al. report on several improved theoretical developments and recent application to a variety of systems ranging from biomolecules to semiconductors. The review and 12 more articles in this issue compose the special section “Large‐scale simulations in materials science”, dedicated to Otto F. Sankey (see pp. 1987–1988 ).