Computational resources

In addition we also use the following software to perform our calculations.


ADF (Amsterdam Density Functional) is a Fortran program for calculations on atoms and molecules (in gas phase or solution). It can be used for the study of such diverse fields as molecular spectroscopy, organic and inorganic chemistry, crystallography and pharmacochemistry.


All-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features.


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.


NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. It uses the popular molecular graphics program VMD for simulation setup and trajectory analysis.

Flexible and quantum chemistry package with focus on spectroscopy and post-HF correlation methods for ground and excited states. Developed in the group of F. Neese (Bonn).

PWscf (Plane-Wave Self-Consistent Field) is a computer code for electronic-structure calculations within Density-Functional Theory and Density-Functional Perturbation Theory, using pseudopotentials and a plane-wave basis set.


Siesta (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.


Efficient quantum chemistry program suite with special linear response features (TDDFT and CC2 excited-state analytical derivatives and response properties). Originally developed in the R. Ahlrichs group, now distributed by COSMOlogic.


DFTB+ is a fast quantum mechanical simulation package suited for calculation of large molecules and periodic systems. It is based on the Density Functional Tight Binding (DFTB) method, which is an approximation to standard DFT, and uses the so-called Slater-Koster parameters. The code was originally developed by M. Elstner and co-workers.

Tools and libraries

The following tools and libraries are making our life much easier, for some of them we also participate in the development.


APE (Atomic Pseudopotential Engine) is a tool for generating atomic pseudopotentials within a Density-Functional Theory framework. It produces pseudopotential files suitable for use with Abinit, Octopus, PwSCF, and SIESTA (partially developed in the group).


The Atomic Simulation Environment (ASE) provides Python modules for manipulating atoms, running calculations, analyzing simulations, visualization. It is able to run Abinit, Elk, SIESTA, Turbomole, and VASP, among other codes.


Advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. Free Software, packaged into most Linux distributions.


Library of F90 routines to read/write files complying with the ETSF file format specifications. Includes a comprehensive documentation as well as several tutorials (partially developed in the group).


Libxc is the ETSF library of exchange-correlation functionals. The aim is to provide a portable, well-tested and reliable set of exchange and correlation functionals that can be used by all the ETSF codes and also other codes. It currently provides more than 100 functionals (partially developed in the group).