Ab initio codes

DP

The DP code is an ab initio Linear Response TDDFT code working in reciprocal space, frequency domain and using a plane waves basis set. 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). The approximations implemented range from the most used RPA and TDLDA, to the non-local (or/and non-adiabatic) kernels such as a/q2, or more complicated BSE-derived kernels.
The last version of the code can be directly downloaded here as a tgz file or as a tar bzipped2 file.
More info can be found at the official website www.dp-code.org

EXC

EXC is an ab initio Bethe-Salpeter Equation code working in reciprocal space, frequency domain, and using a plane waves basis set. 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). Full coupling (beyond Tamm-Dancoff approximation) calculations are possible, as well as the possibility to speed up using the Haydock iterative scheme.

More info are available at the official website www.bethe-salpeter.org