Abstract

Dr. Stan van Gisbergen (accompanied by his colleague Dr. Matt Kundrat) will present an overview on recent advances in, and applications with, the Amsterdam Density Functional software suite, release ADF2010 . The primary focus will be on DFT software for molecules (ADF) and periodic systems (BAND) using Slater basis sets. More recent developments will also be briefly addressed, including ReaxFF for reactive molecular dynamics, COSMO -RS for thermodynamics of mixed liquids, and the recently started project on Approximate DFT methods for nanoscale systems. Strengths of ADF and BAND include the treatment of heavy elements with inclusion spin-orbit relativistic effects, a broad range of spectroscopic properties, and many chemical analysis possibilities. The ADF brochure shows a preview: http://www.scm.com/Brochure/