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. BAND 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)
• Accuracy and efficiency
• numerical and Slater atomic orbitals (no pseudo-potentials needed), efficient
• Structure and Reactivity
• geometry optimization, transition state search
• numerical frequencies
• potential energy surface (PES)
• Model hamiltonians
• LDA, GGA, and meta-GGA density functionals
• Relativistic methods (ZORA and spin-orbit coupling), important for heavy nuclei
• Time-dependent DFT
• frequency-dependent dielectric functions (including metals), Vignale-Kohn functional
• electron energy loss function (EELS)
• ESR Zeeman g-tensor and hyperfine A-tensor
• Nuclear quadrupole interaction (EFG), Q-tensor
• Analysis
• 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
• fast Bader (AIM) charges

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)