Abinit Workshop 2015 - Welcome

The 2015 Abinit Developper workshop will take place at the University of Liège, in Belgium,

from the 28th to the 30th of April 2015

Matthieu Verstraete, Eric Bousquet, Jean-Yves Raty and Philippe Ghosez
Dept of Physics, University of Liège

Some history and context...

Initiated in 2002, the series of ABINIT Developer Workshops has the aim to bring together the community of people actively working at the development of the ABINIT application and several related software applications, in order to discuss the global structure of the package and its possible evolution, to present the formalism and technical details of the most recent implementations, to discuss and synchronize short-term future developments and to discuss long-term strategy.

ABINIT is an open-source software for the atomistic modeling of the properties of periodic solids and nano-structures. It is an international project -- involving groups from all over the world -- counting more than 1300 registered users and a yearly 40 contributors. The package has beyond 700 000 lines of source code.

The main program of ABINIT allows one to find from first principles the total energy, charge density, electronic structure and miscellaneous properties of systems made of electrons and nuclei using pseudo-potentials or Projector Augmented-Wave (PAW) approach and a plane-wave or wavelet basis set. The basic theories implemented in ABINIT are:

  • Density-Functional Theory (DFT) for the Ground-State calculations,

  • Density-Functional Perturbation Theory (DFPT) for the Response function calculations,

  • Many-Body Perturbation Theory (MBPT) for the Excited States calculations.

Due to its open-source characteristics, the ABINIT software project is linked and interfaced to several other software projects in the field of atomistic modelling, either by sharing libraries or thanks to common file formats.

Efficient parallelism is available for most of the important functionalities of ABINIT, including ground state DFT calculations, phonon band structure calculations or GW calculations. A GPU ported version of ABINIT is also available.

Development and new features

The developer workshops form a series of events, crucial for the community of ABINIT developers, organized every two years: Louvain-la-Neuve 2002, Paris 2004, Liege 2007, Autrans 2009, Han-sur-Lesse 2011, Dinard 2013.

The workshop is mostly initiated for developers of the code. Nevertheless, expert users of ABINIT and developers with common interests (e.g. file formats, pseudopotentials, benchmarking...) are also welcome to participate and contribute. The number of participants is limited to about 60 people in order to favor the interactions and discussions.

Recent implementations of physical properties or computational methodologies include :

  • Path-Integral Molecular Dynamics (treatment of quantum effects)

  • Electron-phonon coupling and temperature dependence of the electronic structure

  • Finite homogeneous electric fields in the PAW Formalism

  • Computation of orbital magnetic susceptibility

  • Many-Body Perturbation Theory (GW, BSE) within PAW approach

  • Fully self-consistent DFT+DMFT calculations

  • Wannier functions approach to Van-der-Waals interactions

  • Ground-state properties in the PAW approach and a wavelet basis

  • Porting on High Performance supercomputers (GPU, openMP, ...)