FHI-aims - All-Electron Ab initio Molecular Simulation - Max-Planck ...

Software
FHI-aims
All-Electron Ab initio Molecular Simulation of
Condensed Matter and Materials
0302-3855 GBC
FHI-aims is an efficient computer program package to calculate physical and
chemical properties of condensed matter and materials (such as molecules,
clusters, solids, liquids) based on a first-principles description of the
electronic structure.
The primary production method is density functional theory. The package is
also a flexible framework for advanced approaches to calculate ground- and
excited-state properties, current developments including hybrid functionals,
MP2, GW, and QM/MM techniques.
FHI-aims uses numeric atom-centered orbitals as the quantum-mechanical
basis set. This enables accurate all-electron/ full-potential calculations at a
computational cost which is competitive with, for instance, plane wave
methods, without invoking a priori approximations to the potential (such as
pseudopotentials, frozen cores).
Current functionalities include:
Density functional theory (LDA and GGA, including spin-polarization)
Cluster and periodic geometries on equal footing
Preconstructed, hierarchical ground state basis sets up to meV total
energy accuracy
Scalar relativity (scaled ZORA)
1st- or 2nd-order geometry relaxation (BFGS) from analytical interatomic
forces
Embedding into classical electrostatic monopolar/ dipolar fields
Hybrid functionals and Hartree-Fock+MP2 total energies (clusters)
Post-DFT electronic quasiparticle excitation energies based on GW and
MP2 self-energies (clusters)
Technical information:
Fully parallel treatment (MPI) using the same code base as the serial
version – near-ideal scaling for large systems up to hundreds of CPU’s
Parallelization for massively parallel computing platforms (IBM Blue Gene)
Simple, transparent input/ output handling: file based input, no more than
two required input files; file based output with complete information in a
single, self-explanatory file
Fortran95 code with evolving modularity
Tested operating systems include Linux (32-/64-bit), Unix (Tru64,AIX),
MacOS X
Use of flexible, decentralized source code management tools
Ansprechpartner
Dr. Bernd Ctortecka
Telefon: 089 / 290919-20
ctortecka@max-planck-innovation.de

Publications on FHI-aims
in preparation
Price List for FHI-aims
License (*) for Academic institutions (up to 5
user)
License (*) for Academic institutions (up to 20
user)
Commercial license – use of FHI-aims in a
non-academic setting, such as in companies.
€ 2.000,--
€ 4.000,--
Please contact Matthias
Scheffler directly.
(*) includes executable software and the source code; copies only to be used within the
registered group and for backup purposes.
Academic institutions are universities, non-profit research laboratories, and schools.
FHI-aims is developed at the Theory Department of the Fritz Haber Institute
in Berlin. For detailed information see the FHI-aims website. For technical
and scientific questions, or if you like to obtain a demonstration version,
please contact one of the lead developers, Volker Blum and Matthias
Scheffler.