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The Octopus code solves the TDKS equation in a non-perturbative way. Its central part is the propagation of the TDKS orbitals in real time and real space. It is therefore particularly geared to the calculation of nonlinear (and of course also linear) optical properties.
TOSCA is a package for computing optical spectra of solids in the IP-RPA approximation. The full power of TOSCA is revealed when studying complex systems like surfaces or clusters.
Bulk systems are particularly well suited for this code, but it can be applied also to surfaces, 1D (tubes, wires) and 0D (clusters, molecules) systems. Main purposes: Calculate EELS (Electron Energy-Loss Spectroscopy), IXSS (Inelastic X-ray Scattering Spectroscopy) at large transferred momentum Q, Optical properties.
It can be applied to all kinds of materials, irrespective of the atomic species involved, and also allows for the investigation of the atomic-core region. We particularly focus on excited state properties.
With the GPL version of Yambo you can calculate: quasiparticle energies within the GW approximation, electron loss and optical absorption spectra of solids, and dynamical polarizability of molecules at different level of theory (Random Phase Approximation,Time Dependent Local Density Approximation, Bethe-Salpeter equation).
Its main purposes are to calculate total energy, charge density and electronic structure of a huge range of systems (molecules and clusters, wires and tubes, surfaces and periodic solids), optimize geometries according to the DFT forces and stresses, perform molecular dynamics simulations using these forces, or generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within TDDFT or GW.
Its purpose is to calculate dielectric and optical properties, like optical absorption, reflectivity, refraction index, EELS (Electron Energy-Loss Spectroscopy), IXSS (Inelastic X-ray Scattering Spectroscopy). It can be used on a large variety of systems, ranging from bulk systems, surfaces, to clusters or atoms (using the supercell method).
APE is a tool for generating atomic pseudopotentials within the Density-Functional Theory framework. The program can create pseudopotential files suitable for the most widely used ab-initio packages, and, besides the standard non-relativistic Hamann and Troullier-Martins potentials, it can generate pseudopotentials using the relativistic and semi-core extensions to the Troullier-Martins scheme.
Relevant activities: OpticsEnergy loss spectroscopy, Photo-emission spectroscopy, Vibrational spectroscopy, X-rays spectroscopy.