Amsterdam Density Functional

Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). ^[1] ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. Ziegler from the University of Calgary. Nowadays many other academic groups are contributing to the software. Scientific Computing & Modelling (SCM), a spin-off company from the Baerends group, coordinates the development and distribution of ADF since 1995. Together with the rise in popularity of DFT over the last decade, ADF has become a popular computational chemistry software package used in the industrial and academic research. ADF excels in spectroscopy, transition metals, and heavy elements problems. A periodic structure counterpart of ADF named BAND is available to study bulk crystals, polymers, and surfaces.^[2]

Specific features and capabilites

See ADF website for a comprehensive listing.^[3]

• Slater-type orbitals (STOs) as basis functions, in contrast to the most of the codes using Gaussian orbitals (GTOs).
• Basis sets and relativistic methods (zeroth order regular approximation to the Dirac equation (ZORA), and spin-orbit coupling) for all the chemical elements up to no. 118.
• Various molecular properties: IR, Raman, VCD, UV, XAS spectra; NMR and EPR (ESR) parameters.
• Solvent and environmental effects via COSMO, COSMO-RS, QM/MM, DRF.
• ADF and BAND graphical user interface (GUI) makes it easy to set up calculations and visualize the results.
• Out-of-the-box parallel calculations via HP-MPI.

See also

• Quantum chemistry computer programs

References

1. ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.1 pg 332, ADF
2. ^ The periodic structure program BAND
3. ^ ADF feature list

External links

• Scientific Computing & Modelling