Periodic DFT: nanotubes, surfaces & bulk

Our periodic DFT code uses atomic orbitals, avoiding the pseudopotential approximation.
It’s easy to set up and run proper 1D, 2D, or 3D periodic calculations with the excellent GUI.

explore the ADF 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.

Polarization of 2D MoS2 semiconductor

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: NMR, EPR (g & A tensors), EFG, Q-tensor, EELS
  • analysis: (P)DOS, band structures, COOP, AIM, ELF, EDA
  • lattice optimization, phonons
  • metal dielectric functions: TDCDFT, polarization functional for optical response
  • latest functionals: Grimme D3, D3(BJ) dispersion, Truhlar mGGAs
  • 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.