We have developed a number of computational tools to simulate electronic and optical properties of semiconductor nanostructures. Calculations are usually run on our local linux cluster. For massively parallelized calculations we access CINECA Supercomputation Center (Bologna, Italy).

Our currently available simulation codes include:

  • Numerical solver of 3D effective mass Hamiltonian, including mass dependence on position and energy (band non-parabolicity).

    • Numerical solver of multi-band k·p Hamiltonian for valence band holes (zinc-blende and wurtzite semiconductors).

    • Strain potential finder (based on isotropic elastic theory).

    • State-of-the art configuration interaction codes for arbitrary number of electrons and holes.

    • Numerical integrator of Poisson equation for inhomogeneous dielectric media.

    • Effective mass Hamiltonian integrator including Rashba and Dresselhaus spin-orbit interaction for both electrons (linear spin-orbit int.) and holes (cubic spin-orbit int.).

    • Wurtzite, zinc-blende and polytype multi-band k·p Hamiltonians including strain and piezoelectricity.

    • Self-consistent routines for exciton ground state calculation in dielectrically inhomogeneous media (single-band).

    • Variational solver of exciton ground state in strongly correlated nanoplatelets and nanowires.

    • Relaxation rate estimator for electrons and holes subject to spin-orbit or hyperfine interaction plus acoustic phonon coupling.

Grup de Química Quàntica. Dpt. Química Física i Analítica. Escola Superior de Tecnologia i Ciències Experimentals.
Universitat Jaume I. Avda Sos Baynat s/n12080 Castelló Spain