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Additional ETSF-relevant software

The software mentioned on this page is relevant for ETSF activities (i.e. used and/or developed by ETSF members), but is not part of the ETSF software suite (for instance, due to licencing issues).

If you would like your software advertised by the ETSF, you may submit your request via the page "Submission form for software distribution". On this page you will also find guidelines for the acceptance of software for advertisement by the ETSF.

The ETSF makes no warranties about the usability, accuracy, suitability for any particular purpose of the provided information. ETSF shall be under no liability by reason of use of that information.

Table of Contents 

ASE

ASE is an Atomistic Simulation Environment written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. ASE is part of CAMPOS, the CAMP Open Source project.

ASE contains Python interfaces to several different electronic structure codes including Abinit, Asap, Dacapo, Elk, GPAW and SIESTA. This software is free to use and distribute.

For further details, see the project web page.

ETSF contact: Dr. Ask Hjorth Larsen (asklarsen [at] gmail [dot] com).

FHI-aims

FHI-aims (the Fritz Haber Institute ab initio molecular simulations package) is an accurate all-electron, full-potential electronic structure code package for computational materials science based on numeric atom-centered basis functions, offering:

  • Density functional theory (LDA, GGAs) for isolated molecules and periodic systems (solids, surfaces, etc.)
  • Preconstructed hierarchical basis sets across the periodic table (elements 1-102) - from fast qualitative up to meV-converged accuracy
  • Beyond LDA/GGA (currently non-periodic, for single-point geometries): Hartree-Fock, hybrid functionals (B3LYP, PBE0/PBEh, HSE), MP2, RPA, GW, with more under development
  • Structure optimization, ab initio molecular dynamics, infrastructure for vibrations and phonons, etc.
  • Seamlessly parallel, currently from one up to tens of thousands of CPUs

This software is distributed under commercial license (restricted diffusion). For further details, see the project web.

ETSF contact: Dr. Patrick Rinke (rinke [at] fhi-berlin [dot] mpg [dot] de).

GPAW

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method. It uses real-space uniform grids and multigrid methods or atom-centered basis-functions. This software is free to use and distribute.

For further details, see the project web page.

ETSF contact: Dr. Ask Hjorth Larsen (asklarsen [at] gmail [dot] com).