BAND Features

Model Hamiltonians

• XC energy functionals and potentials
  • LDA, GGA, meta-GGA, Model potentials
  • Range-separated Hybrids
  • GGA+U (Hubbard)
  • LibXC library
  • Grimme dispersion corrections
• Relativistic effects: ZORA and spin-orbit coupling (including non-collinear magnetization)
• COSMO solvation model
• Homogeneous electric and magnetic fields

Structure and Reactivity

• Geometry optimization, transition state search, linear transit, PES-scan, molecular dynamics via AMS. See the AMS Manual for details.
• Formation energy with respect to isolated atoms (which are computed with a fully numerical Herman-Skillman type subprogram)

Spectroscopy and Properties

• Normal modes, phonon dispersion curves (and related thermodynamic properties) and elastic tensor via AMS See the AMS Manual for details.
• Frequency-dependent dielectric function of systems periodic in one, two and three dimensions in the Time-dependent Current-DFT (TD-CDFT) formalism
• ESR and EPR (electron paramagnetic resonance) and EFG (Nuclear Quadrupole Interaction)
• Form factors (X-ray structures)
• NMR shielding tensor

Charge transport

• Non-Equilibrium Green's Function (NEGF) for calculating transmission function and current
• Effective mass for electrons and holes mobility

Analysis

• Various Atomic charges, including Mulliken, Hirshfeld, CM5 and Voronoi
• Mulliken populations for basis functions, overlap populations between atoms or between basis functions
• Densities-of-States: DOS, PDOS and OPWDOS/COOP (see also: Band Structure and COOP tutorial)
• Local Densities-of-States LDOS (STM images)
• 3D filed plotting of various properties, such as orbitals (Bloch-waves), deformation densities, Coulomb potentials, …
• Band Structure plot along edges of the Brillouin zone
• Fragment orbitals and a Mulliken type population analysis in terms of the fragment orbitals
• Quantum Theory of Atoms In Molecules (QT-AIM, aka Bader Analysis). Atomic charges and critical points
• Electron Localization Function (ELF)
• Fragment based Periodic Energy Decomposition Analysis (PEDA)
• PEDA combined with Natural Orbitals for Chemical Valency (NOCV) to decompose the orbital relaxation (PEDA-NOCV)