Periodic DFT: nanotubes, surfaces & bulk

Easy to set up and run proper 1D, 2D, or 3D periodic calculations with the excellent GUI.
AO-based periodic DFT, accurate relativity, orbital and DOS analysis.
No pseudopotential approximations required.

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Periodic DFT for nanotubes, surfaces, and bulk

BAND, the accurate periodic density functional theory (DFT) code of the Amsterdam Modeling Suite shares many powerful features with our molecular DFT code ADF. Using atomic orbitals for periodic DFT calculations has many advantages over plane waves like a proper treatment of surfaces, efficient computations of sparse matter, and more direct and detailed analysis methods. For fast calculations on dense systems, we also ship the plane wave code Quantum ESPRESSO.

Try for yourself!

Efficient & Accurate Periodic DFT with BAND and QM/MM

SCM’s expert Pier Philipsen demonstrates useful techniques and tricks to obtain accurate DFT-quality results for large periodic models.

Improvements in ADFGUI

Why use BAND for periodic density functional theory calculations?

  • Make life easy: build and visualize with the same graphical user interface
  • Model molecular & periodic systems with the same description (basis sets etc.)
  • Model surfaces & nanowires as true 2D & 1D periodic systems
  • All-electron basis sets for all elements. Easy to treat core holes (X-ray)
  • Relativistic effects treated efficiently and accurately with scalar ZORA
  • Self-consistent spin-orbit coupling
  • Homogeneous electric fields
  • Continuum solvation with COSMO & SM12
  • Calculate many spectra, orbitals & density properties
  • DFT-1/2 and model potentials (KTB-mBJ, GLLB-sc) for accurate band gaps

Selected features

When to use?

BAND is particularly well suited for studying low-dimensional periodic materials or sparse matter systems, for (core electron) spectroscopic properties, and/or to access orbital properties and advanced analysis methods. The Amsterdam Modeling Suite is a powerful computational chemistry package for tackling difficult problems in all areas of chemistry and materials science, see the specific capabilities per research application area.

The SCM team is always happy to discuss your research questions.

Try out the Amsterdam Modeling Suite yourself!