The periodic BAND program
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.
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).
Features
Bulk crystals, polymers, surfaces (true slab)
Accuracy and efficiency
Numerical and Slater atomic orbitals, efficient
Structure and Reactivity
Geometry optimization, transition state search
Numerical frequencies
Potential energy surface (PES)
Model hamiltonians
LDA, GGA, GGA-D, GGA-D3, and meta-GGA density functionals
Relativistic effects (ZORA and spin-orbit coupling)
COSMO solvation model
Time-dependent DFT
Frequency-dependent dielectric functions (including metals), Vignale-Kohn functional
The electron energy loss function (EELS)
NMR chemical shift
ESR Zeeman g-tensor and hyperfine A-tensor
NQCC (EFG), Q-tensor
Analysis
Bond energy analysis, fragment approach
Mulliken population analysis, form factors, AIM
Densities-of-states (total, partial, population) analysis
CO on four-layer platinum slab (visualization with BANDinput).
To find more information about BAND please visit SCM web page.
