ETSF-Related Software

The software mentioned on this page is relevant for ETSF activities (i.e. used and/or developed by ETSF members).

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.

ASE

The Atomic Simulation Environment (ASE) is a toolkit and software library for setting up, steering, and analyzing atomistic simulations. ASE contains Python interfaces to many electronic structure and force field codes such that calculations with those codes can be scripted and combined with algorithms provided by ASE.  Such algorithms include geometry optimization, molecular dynamics, nudged elastic band, and many others.  ASE is free to use and distribute. ASE is part of CAMPOS, the CAMP Open Source project.

For further details, see the project web page.

ETSF contact: Dr. Ask Hjorth Larsen (asklarsen@gmail.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, meta-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: Hartree-Fock, hybrid functionals (B3LYP, PBE0/PBEh, HSE) for isolated molecules and periodic systems.
  • Many-body perturbation theory: MP2, RPA, G0W0, with more under development (currently non-periodic geometries only).
  • 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 page.

ETSF contact: Dr. Patrick Rinke (patrick.rinke@aalto.fi).

GPAW

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method. It supports three major modes:

  • FD mode which uses real-space uniform grids,
  • LCAO mode which uses linear combinations of atomic orbitals,
  •  PW mode which uses planewaves.

GPAW supports parallelization over domain/planewaves, states, and k-points, and is suitable for massively parallel architectures. GPAW is integrated with ASE and hence highly scriptable.

A complete list of features can be found here. For further details, see the project web page.

This software is free to use and distribute.

ETSF contact: Dr. Ask Hjorth Larsen (asklarsen@gmail.com).