Features & Capabilities
Density-Functional Theory and Many-Body Perturbation Theory (GW Approximation) calculations. Total energy, charge density, electronic structure, many dynamical, dielectric, thermodynamic, mechanical or electronic properties at different levels of approximation.
ABINIT accurately computes many material and nano-structure properties: electronic structure, bond lengths, bond angles, primitive cell size and shape, cohesive energy, dielectric properties, vibrational properties, magnetic properties, nonlinear couplings, etc. ABINIT uses Density-Functional Theory, Density-Functional Perturbation and Many-Body Perturbation Theories together with pseudopotentials and plane-waves, Projector-Augmented Waves (PAW) or wavelets as basis functions.
ABINIT technology is well suited for problems in solids state physics, materials science, chemistry and materials engineering involving solids, molecules, surfaces and interfaces of a wide range of materials such as conductors, semiconductor and insulators.
ABINIT can be combined with TURBOMOLE, LAMMPS and MNDO within QMPOT in order to perform QM/MM or QM/QM type of simulations.
This type of simulations allows to study large systems in the areas of catalysis and surface chemistry.
Finally, ABINIT can benefit from TRANSITION STATE LOCATOR in order to localize transition states using Linear / Quadratic Synchronous Transit (LST/QST) or Nudged Elastic Bands (NEB) techniques.
- X. Gonze et al., 2009. Computer Physics Communications, 180 pp. 2582-2615.
- X. Gonze et al., 2005. Zeitschrift für Kristallogr, 220, pp. 558-562.
Related Case Studies