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.

See Application Areas
or Discuss your research question


Periodic DFT for nanofibers, surfaces, and bulk

BAND, our periodic 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.

Improvements in ADFGUI

Why use BAND?

  • Make life easy: build and visualize with the same GUI
  • Model molecular & periodic systems with the same description (basis sets etc.)
  • Explicit all electron treatment, including core-hole states (NEXAFS)
  • Model surfaces & nanowires as true 2D & 1D periodic systems
  • Relativistic effects treated efficiently and accurately (ZORA)
  • Homogeneous electric fields
  • Continuum solvation with COSMO & SM12
  • Calculate many spectra, orbitals & density properties
  • DFT-1/2 model for accurate band structures

Selected features

  • Spectroscopy: 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: TD-CDFT 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 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 area.

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

Try out the Amsterdam Modeling Suite yourself!