Front Cover: Large-scale simulations in materials science (Phys. Status Solidi B 9/2011)
David Drabold, Alex Demkov, James P. Lewis, José Ortega, Wolfgang Windl and Stuart Lindsay
Article first published online: 25 AUG 2011 | DOI: 10.1002/pssb.201190027
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).