Materials science

With the integrated graphical interface of the ADF Modeling Suite it is easy to apply several computational chemistry tools to study material properties at the atomistic level. With molecular and periodic DFT, semi-empirical approaches and reactive MD at your disposal you can study, at various levels of sophistication the molecular and bulk properties of systems ranging from a few to a million atoms.

Key features and benefits:

  • Use same basis sets for molecular and periodic DFT
  • Accurate relativistic treatment; all elements; modern xc functionals
  • Proper 2D representation with DFT(B)
  • Insights from bonding analysis, many spectroscopic properties
  • DFTB: electronic parameters for most elements, TD-DFTB
  • ReaxFF: parametrization, event detection, analysis tools
  • Ease of use: same binary and GUI for all codes, scripting tools

ADF is particularly strong in modeling properties of nanoparticles, batteries, and organic electronics.