The periodic structure program BAND

The BAND program applies density functional theory to the modeling of the chemical and physical properties of periodic structures. In addition to modeling three dimensional structures (solids / crystals), the BAND program models true two dimensional (slabs / surfaces) and one dimensional (chains / polymers) systems. BAND operates independently of our ADF program, however many of the same functionals and basis sets used in ADF are available in BAND, allowing those who model discrete molecules with ADF to apply the same methods to comparable bulk materials.

Key benefits of the software include:

• Accuracy and efficiency
• numerical and Slater atomic orbitals (no pseudo-potentials needed,
  unlike with plane-wave basis set programs)
• LDA, GGA, and meta-GGA density functionals
• The COnductor like Screening MOdel (COSMO),
  useful for modeling generic solvent effects on surfaces
• Structure and Reactivity
• optimize geometries, transition states
• numerical frequencies
• potential energy surface (PES)
• Relativistic methods (important for heavy elements)
  • ZORA, spin-orbit coupling
• Time-dependent Density Functional Theory
• 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
• Nuclear Magnetic Resonance shielding tensors (for chemical shifts)
• 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 (Atoms In Molecules) charges

The Graphical User Interface for BAND (BAND-GUI)

As with our ADF program, the BAND program has an optional Graphical User Interface (GUI) to ensure ease of use. Its solid/surface builder (BANDinput) supports all space groups and can import .cif (Crystallographic Information File) files, visualization of ELF, and various other properties on any grid. We have a step-by-step tutorial for the BAND-GUI that helps beginners quickly learn how to use the program. Walkthrough videos of each of these tutorials are also available.
The BAND-GUI currently contains the following modules (click on an image to get a bigger picture):

BANDinput Draw or import the atoms in a unit cell; choose the desired options from menu's, and start a BAND calculation			ADFdos Visualize full or partial density of states.
ADFview Visualize 3D data fields for orbitals and deformation density. Rotate pictures; add cut planes; combine fields, and export pictures in standard file formats.			BANDstructure View the electronic band structure and accompanying Brillouin Zone path.

Free 30-day trial and more information

Fully functional versions of all of our software are available for a free 30-day evaluation period. The programs may be run on any machine at your organization, and full support with answers to any question you have or problems you encounter will be provided. Just fill out our Free Trial Form.
You may also request a copy of our Brochure, or a Price Quote.
Other questions? : e-mail us at info@scm.com.