The periodic structure program BAND

BAND is a periodic structure program for the study of bulk crystals, polymers, and surfaces. BAND is often used in heterogeneous catalysis studies. Starting from the ADF2007 release geometry optimizations are possible. It provides the Potential Energy Surface (PES) of, for instance, a chemisorption system or a chemical reaction at a metal surface.

• bulk crystals, polymers, surfaces (true slab)
• numerical and Slater atomic orbitals (no pseudo-potentials needed), efficient
• geometry optimization, potential energy surface (PES)
• LDA and GGA density functionals
• Relativistic methods (ZORA and spin-orbit coupling), important for heavy nuclei
• Time-dependent DFT implementation enables the accurate calculation of
• frequency-dependent dielectric functions (including metals)
• the electron energy loss function (EELS)
• analysis of the "bonding" (cohesive) energy in conceptually useful components
• Mulliken-type population analyses and the charge density Fourier analysis (form factors)
• densities-of-states (total, partial, population) analyses
• fragment analysis feature available for decomposition of density-of-states data
  in terms of the molecular orbitals of (molecular) fragments

Links

BAND: BAND User's Guide
BAND-GUI: reference manual, tutorial
Examples: BAND
References: BAND

CO on four-layer platinum slab (visualization with BANDinput)

Comparison of theoretical and experimental results for the imaginary part of the dielectric function of solid InSb; F. Kootstra et al., J. Chem. Phys. 114, 1860 (2001)