The ADF modeling suite offers DFT to MD software with an integrated graphical interface. With a molecular and periodic DFT code (ADF, BAND), semi-empirical codes (MOPAC, DFTB), reactive MD (ReaxFF) and a COSMO-RS module, hard problems in chemistry and materials science can be tackled with an easy set up.
We continue to improve and expand our software suite with the aid of ADF authors. We are proud to announce the 2014 release, which offers a number of performance enhancements and new functionality.
Speed & robustness
- Much faster periodic DFT with BAND, reduced I/O
- More robust gradients in ADF and BAND.
- MOPAC2012 up to 2 orders of magnitude faster
- Faster DFTB – approximate DFT
- GPGPU acceleration for GGA energies, forces and Hessians in ADF (Linux only)
- Improvements in visualization
- Many-body dispersion functionals by Tkatchenko et al.
- Transport properties across the periodic table with NEGF and Quasinano electronic DFTB parameters
- Excitation spectra of very large systems with TD-DFTB
- Conformer search and spectra averaging
- ReaxFF force field optimizer and GCMC
The Release Notes are a more complete and detailed list of enhancements.
Free 30-day trial
The fully functional 2014 release of our modeling suite can be evaluated free of charge for 30 days, on any machine at your organization. Our excellent technical support is also available during your trial. Just fill out our Free Trial Form.