UCL Promotors: Xavier Gonze and Gian-Marco Rignanese
UCL Collaborators: Matteo Giantomassi, Samuel Poncé, David Waroquiers, Jean-Michel Beuken, Yannick Gillet, Jonathan Laflamme Janssen and Michiel van Setten.
External collaborations: (only the major ones are mentioned) M. Torrent, F. Jollet (CEA,Arpajon, France); Ph. Ghosez, M. Verstraete (U. Liège, Belgique); L. Reining (Ecole Polytechnique Palaiseau); T. Deutsch (CEA Grenoble); Aldo Romero (CINVESTAV Queretaro, Mexico); M. Coté (U. de Montréal, Canada); M. Mikami (Mitsubishi Chemical Corp.); Aihui Zhou, Fang Liu and Lianhua He (Chinese Academy of Science).
Funding: FRS-FNRS (Belgium); FRIA.
ABINIT is a feature-full software package for the first-principles atomic-scale simulation of materials and nanosystems, based on quantum mechanics and electromagnetism, as embodied in the Density Functional Theory (DFT) and Many-Body Perturbation Theory (MBPT) frameworks. For such systems, ABINIT gives direct access to a wide range of properties, e.g. electronic, vibrational, dielectric, magnetic, . . . , for which the expertise from many dozens of scientists worldwide has been crucial.
ABINIT was started in 1997, and now counts more than 1000 registered users.
In addition to its 500,000 lines of Fortran 90 contained in 1500 files, ABINIT provides 16 tutorials, documentation, a forum, and much more information.
Its companion website, http://www.abinit.org/, lets the newcomer step-in smoothly and discover progressively all its features.
Over the last decade, a yearly average of forty-five expert scientists from all around the world have contributed to the project.
Université Catholique de Louvain hosts the central repository of the project, and is the place where the developments are coordinated.
In-house current development projects include :
- developments in Many-Body Perturbation Theory (GW approximation, Bethe-Salpeter equation) for electronic, transport and optical properties calculations
- temperature-dependent and zero-point motion effects on electronic and optical properties
- improved determination of relaxed atomic geometry and structural parameters
- formalism and implementation for dielectric properties and magnetic responses
- generation of a database of pseudopotentials and PAW atomic data, and the associate analysis scripts
- improved functionals for vibrational properties
