Software

The researchers in the Spanish team are active in the field of theory and modelling of electronic and structural properties in condensed matter. Present research focus related to the activity of the ETSF are:

• New developments within MBPT and TDDFT (electronic excitations and lifetimes, total energy features, exchange-correlation functionals)
• Transport theory
• Theoretical basis for the description of spectroscopic techniques.

An important point is also represented by the development of codes, that are now widely used in the scientific community for first-principle calculations.

ABINIT

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 Density Functional Theory (DFT), using pseudopotentials and a planewave basis.

OCTOPUS

Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types. Electrons are described quantum-mechanically within the Density-Functional Theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the Pseudopotential approximation.

YAMBO

YAMBO is a FORTRAN/C code for Many-Body calculations in solid state physics. Includes full GW and TDDFT. Excitons are obtained by solving the Bethe-Salpeter equation. Yambo works in a plane waves basis set and it is extensively documented via on-line tutorials and a user-dedicated forum.