ADF Modeling Suite 2017 released

5 April 2017

It is our great pleasure to announce the release of ADF Modeling Suite 2017.

Some highlights of the new release:

  • New XC functionals: Perdew’s SCAN meta-GGA and Truhlar’s MN15 set  of xc functionals are now available in ADF and/or BAND
  • Model Hamiltonians / environment models: new relativistic options (X2C, MAPA), extension of Constrained DFT to excited states, localized COSMO with FDE, simplified DRF
  • Spectroscopy: Ligand-Field DFT including f-d transitions, second hyperpolarizabilities, Two-Photon Absorption (TPA), faster TD(C)DFT in BAND and extension to 2D systems, CV(n)-DFT for singlet-triplet
  • Analysis: reactivity descriptors from Conceptual DFT and/or QTAIM
  • Reactivity, PES: Molecule gun in ReaxFF, e-ReaxFF, improved lattice optimizations and more robust phonon calculations
  • Transport: NEGF methods in BAND and post-DFTB now supported in GUI
  • Speed: periodic dispersion-corrected DFTB calculations much faster, speed-up of ReaxFF for dense systems
  • GUI: much faster for large and periodic systems, faster response times, detailed insight band structures and projected DOS, a framework builder for MOFs, analysis VCD spectra, RDFs
  • Quantum ESPRESSO GUI: we include the binaries of QE 6.0 for plane-wave periodic DFT calculations (also Windows) including GUI support for setting up input files and visualising the output
  • Scripting: python framework now at python 3.5 with PLAMS, ASE and the iPython command shell, now supporting more codes and features, extensions to FlexMD (now also on Windows)
  • Parameters, databases: latest DFTB.org parameters, COSMO-SAC-2016 parameters from Lin group, basis sets for spin-spin couplings, new parameter optimisation features for ReaxFF

A comprehensive listing of new functionality and improvements is available on our website.

We are very grateful for our continued collaboration with various groups, which helps us to get access to the latest academic developments. In this context, we would like to highlight the exciting contributions from several young developers as identified in the release notes.

Our support page https://www.scm.com/support/ is the starting place to find the relevant documentation and the downloads for our 2017 release.

You can request a 2017 license from license@scm.com.  We look forward to your feedback (including problem reports and requests for new features) and thank you for using ADF.