ABINIT

ABINIT at a glance

ABINIT is the result of an open source project (www.abinit.org). ABINIT enables the computation of the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudo-potentials and a plane-wave basis. ABINIT offers the capability to perform geometry optimization calculations according to the DFT forces and stresses, or to carry out molecular dynamics simulations using these forces. A large number of properties can be predicted by ABINIT including dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the time-dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). 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, semi-conductors, insulators and metals.

ABINIT in MAPS®

The Materials and Processes Simulations (MAPS^®) platform is a user friendly environment for molecular modeling and simulations. Its plug-in based architecture enables scientists to use the best technology for a given problem. The MAPS^® platform runs on Linux, IRIX and Windows^® XP operating systems. MAPS^® includes a series of tools enabling the construction of molecular systems, finite and periodic, 3D visualization and other utilities. The ABINIT user can quickly create a periodic system , using standard sketching tools or MAPS^® solids builder, and set up calculations using the ABINIT graphical user interface which gives access to many of ABINIT advanced quantum capabilities. Analysis tools and graphs available in MAPS^® enable an easy representation of ABINIT results. MAPS^® native client-server architecture allows to use the best computational resources available and run ABINIT simulations on numerous operating systems. Finally, efficient interaction with office productivity software allows to produce quickly presentations and reports.