Theory of spectroscopy, dynamics and numerical methods for complex materials

Modern computers allow advanced simulations of material properties. We have developed several scientific programs either in FORTRAN, C or Mathematica. A few of these programs are available online and became part of other software suits. At some point in time the number of developed routines became so large that we decided to merge then into a single package First in mathematica and later combined with the script language Lua. The result is Quanty: A versatile many body script language aimed at solving problems in quantum mechanics, solid state physics and quantum chemistry.

Quanty is a script language which allows the user to program many body quantum mechanical problems using second quantization. Quanty solves for the lowest eigen-states, spectroscopic properties of the system and the dynamics of the system. It can be used in quantum chemistry as post Hartree-Fock or in one of the LDA⁺⁺ schemes. (self consistent field, configuration interaction, coupled cluster, restricted active space, …) The idea of Quanty is that the user can focus on the model and its physical or chemical meaning. Quanty will take care of the mathematics.

Quanty has been used to calculate several different spectroscopic properties including, but not restricted to: Inelastic Neutron scattering, non-resonant inelastic x-ray scattering, x-ray absorption spectroscopy, core level and valence band photo emission, electron spin resonance, resonant inelastic x-ray scattering, and several forms of time dependent pump probe spectroscopies.

Quanty is still in is infancy, but growing fast. The code developed from the need to calculate core level spectroscopy (x-ray absorption, resonant diffraction, …) of correlated transition metal and rare earth compounds. So you'll find that these areas are the best developed or documented. But many more examples in different fields are added.

More information and a free version of the code available for download can be found at www.quanty.org.