physica status solidi (b)
© WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Editor: Stefan Hildebrandt (Editor-in-Chief), Sabine Bahrs (Deputy Editor)
Online ISSN: 1521-3951
Front Cover: Large scale atomistic simulations of materials: from bio-nano to solids (Phys. Status Solidi B 2/2012)
The density functional based tight binding (DFTB) method, originally an approximation to ab initio DFT-LDA, can be viewed as a simple way of getting TB parameters. The cover presents a graphical epitome of the DFTB method (DFTB+ is the corresponding computer program) and its use. The articles assembled in this issue are dedicated to Thomas Frauenheim (see pp. 229–230) who has become a driving force in developing the applications and capabilities of this methodology early on. Starting with studies on complex carbon systems, he extended it to a broad range of materials, from molecules, clusters, surface problems, over voids and vacancies in semiconductor materials, to biological molecules. The atomistic description of nanoscale materials was and is in the center of his interest. Much effort was also directed into the extension of DFTB's capabilities (as implemented into the DFTB+ code) to calculate, e.g., vibrational spectra, STM images, hyperfine coupling constants, optical properties within a DFTB adapted time-dependent DFT approach, electronic transport properties within the non-equilibrium Green's function technique, and non-adiabatic molecular dynamics simulations.