ADF2013 modeling suite released

SCM is proud to announce the 2013 release of the ADF modeling suite. We continue to improve and expand our software suite with the aid of our academic and industrial ADF authors and other partners. Several enhancements and new features have been implemented in our molecular Density Functional Theory (DFT) code ADF and its periodic DFT companion BAND. Our semi-empirical Density Functional based Tight-Binding (DFTB) module has been updated and we offer Dr. Stewart’s latest MOPAC2012 module including the PM7 model. The parallelization of the reactive MD module ReaxFF from van Duin and co-workers has been improved considerably.

We refer to the Release Notes for a more complete and detailed list of enhancements.

A snapshot of new features in the ADF2013 release:

The molecular DFT program ADF

  • Range-separated xc functionals for improved charge-transfer excitations
  • Charge transfer integrals with FDE
  • DIM/QM: coupled TDDFT – atomistic electrodynamics
  • Becke integration grid for smoother PES and more robust optimizations
  • Fast NEGF transport calculations via Wide Band Limit approximation
  • Faster hybrid xc functionals through use of distance effects

The periodic DFT program BAND

  • Effective mass (electron/hole transport)
  • Speed ups for large unit cells
  • GLLB-SC model potential: accurate band gaps via derivative discontinuity estimate
  • Fermi surface visualisation

The DFTB program

  • Grimme dispersion correction D3-BJ added
  • 3OB parameters: more accurate DFTB3 for light elements
  • Additional visualization options including partial DOS

The ReaxFF program

  • Much improved massive parallelization
  • Improved restarts from non-reactive runs
  • New ReaxFF force fields included
  • Trajectory export options added
  • Force-bias MC method for accelerated dynamics

The GUI

  • Support for most of the new features
  • Speed improvements for systems with many atoms
  • Improved translating and zooming, improvements for Mac OS X GUI users

The COSMO-RS program

  • Simplified inclusion of the COSMO-RS database
  • Template for Octanol-Water partition coefficient calculation
  • A number of usability improvements

Other

  • UFF: (pre)optimizations from GUI strongly improved, import of alternative parameters enabled, documentation
  • FlexMD: more detailed documentation
  • Scripting: extended options in ADFprepare and ADFreport, supporting job set up and result parsing of other modules than ADF.

Free 30-day trial of our 2013 suite

Fully functional versions of all modules of our 2013 release are available free of charge for a 30-day evaluation period. The programs may be run on any machine at your organization, with full support. Just fill out our Free Trial Form.
Other questions? : e-mail us at [email protected].

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