ADF®: Amsterdam Density Functional software

Our two flagship Density Functional Theory (DFT) programs are powerful computational tools to understand and predict chemical structure, reactivity, and spectroscopy:

• ADF for molecules
• BAND for periodic systems

Our programs run in parallel out-of-the-box on Windows, Mac, and Linux, with an excellent Graphical User Interface. ADF and BAND feature relativistic effects and localized Slater basis sets for the entire periodic table, with a strong track record in tackling challenging chemical problems, in particular:

• spectroscopy
• structure and reactivity
• chemical analysis
• transition metals and heavy elements
• environment effects (solvents, proteins)

We also offer quick, more approximate methods for studies in chemistry, chemical engineering, and material science:

• DFTB: fast approximate DFT
• MOPAC2009: semi-empirical code
• ReaxFF: reactive force field dynamics
• COSMO-RS: fluid thermodynamics

Our highly trained team of theoretical chemists and physicists continue to expand the scope and functionality of our software and offer full scientific support. Included tools enable (adaptive) QM/MM, ONIOM, and meta-dynamics.

Try for yourself to see why our software is used in academia, government labs, and world-leading companies!

Recent high-impact publications

Demonstration and tutorial videos

Relativistic NMR calculation for a large cluster with heavy elements

Dye-sensitized solar cells: solvated N3 Ruthenium complex on a TiO₂ surface