Amsterdam Density Functional

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The Amsterdam Density Functional program (ADF) is software for first-principles electronic structure calculations making use of Density functional theory.^[1] ADF has been developed since the early seventies of the previous century, by the group of E.J. Baerends located at the theoretical chemistry department of the Vrije Universiteit in Amsterdam and by the Ziegler group in Calgary. Nowadays many other academic developers are adding new contributions. Scientific Computing & Modelling (SCM), a spin-off company from the Baerends group and also located in Amsterdam, coordinates the development and distribution of ADF.

Together with the rise in popularity of Density functional theory during the last decade, ADF has become a popular computational chemistry software program used in a wide variety of research areas.

ADF, and its periodic structure counterpart ADF-BAND, both use Slater-type basis functions. Basis sets and relativistic methods (ZORA and spin-orbit coupling) are available for all elements up to nr. 118. This makes ADF and ADF-BAND very suitable for application to heavy elements and complicated transition metal compounds. ADF can calculate a wide variety of molecular properties (optical spectra, NMR, chiral properties, ESR, ..) and can deal with solvent effects (using the COSMO method) and protein environments (using QM/MM).

A Graphical User Interface (ADF-GUI) makes it easy to set up ADF jobs and visualize results. ADF is supported on Windows, Mac OS X, Linux, and UNIX machines and runs efficiently in parallel on Linux clusters.