Links

List of collaborators and friends

 

 

Powered by density-functional theory codes and supercomputers

 

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within (DFT), using pseudopotentials and a planewave or wavelet basis.

Quantum ESPRESSO  is a software suite for ab initio quantum chemistry methods of electronic-structure calculation and materials modeling, distributed for free under the GNU General Public License. It is based on DFT, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization.

BigDFT is a massively parallel electronic structure code (GPL license) that uses a  wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation). GTH or HGH pseudopotentials are used to remove the core electrons. It has a powerful Poisson solver based on a Green function formalism, useful for periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions. It runs faster in GPUDirect architectures.

VASP The Vienna Ab initio Simulation Package, is a package for performing ab initio quantum mechanical molecular dynamics (MD) using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set.[1] The basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree–Fock exchange, many-body perturbation theory (the GW method) and dynamical electronic correlations within the random phase approximation.

ELK is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features on magnetism , superconductivity and real time TD-DFT.

Exciting is an all-electron full-potential linearised  augmented-plane wave (FP-LAPW) code that can reach an unprecedented accuracy in total energy for molecules and solids.  It has a nice G0W0 implementation and runs extremely fast.

CSCS is the Swiss National Supercomputing Centre.

 

Institutions

La Facultad de Ciencias Físico Matemáticas, U.A.N.L. (Mexico).

Unidad Mérida del Centro de Investigación y de Estudios Avanzados, CINVESTAV (Mexico).

l’Institut Lumière Matière, Lyon (France).

Theory Department of Max Planck Institute of Microstructure Physics, Halle (Germany).

NCCR-MARVEL Materials’ Revolution: Computational Design and Discovery of Novel Materials.

Department Physik Universität Basel.