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 approximation.

See Application Areas
or Try the Amsterdam Modeling Suite!


Periodic DFT for nanotubes, surfaces, and bulk

Our periodic DFT code BAND shares many of the benefits with our powerful molecular DFT code ADF. Using atomic orbitals for periodic DFT calculations has a number of advantages over plane waves.

Improvements in ADFGUI

Why use BAND instead of a plane wave code?

  • make life easy: build and visualize with the same GUI
  • cluster & periodic systems with same orbitals and density integration
  • treat all electrons, including core-hole states (NEXAFS)
  • surfaces are true 2D, nanotubes are true 1D
  • relativistic effects treated efficiently and accurately (ZORA)
  • homogeneous electric fields
  • continuum solvation with COSMO
  • calculate many spectra, orbitals & density properties

Selected features

  • spectra: EPR (g & A tensors), EFG, Q-tensor, EELS
  • analysis: (p)DOS, orbitals, band structures, COOP, QT-AIM, ELF, bonding analysis
  • lattice optimization, phonons
  • metal dielectric functions: TDCDFT (tutorials), polarization functional for optical response
  • latest functionals, e.g. -D3(BJ), SCAN, MVS, MN15L
  • specialized band gap functionals: GLLB-sc, TB-mBJ, GGA+U

When to use?

BAND is particularly well suited for studying low-dimensional or empty systems, when you need (core) spectroscopic properties, and/or access to orbital properties and advanced analysis. Our whole ADF 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 area.

The SCM team is always happy to discuss whether our software is suitable for your research questions.

Try out ADF yourself!