ADF modeling suite 2014 released

In the 2014 release of the ADF modeling suite, the periodic code DFT BAND is much faster, as are the semi-empirical codes MOPAC and DFTB. ADF has a better-scaling SCF algorithm. New functionality includes NEGF-DFTB, TD-DFTB, ReaxFF force field optimizer, MBD functionals, and conformer searches.

Imogolite 300x200

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

Imogolite-300x200

Geometry optimization of a 1D imogolite tube (1000 atoms): 10 steps, 10h on 64 cores with faster BAND.

TDDFTB_protein-330x206

Time-dependent DFTB enables calculation of UV/VIS spectra of entire proteins ( J. Chem. Theory Comput. 11, 157-167.).

New capabilities

  • 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.

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