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)
