Software

Developed in-house and maintained

The following is a list of software and numerical libraries developed and maintained in-house by the SLQM team.

• Numerical linear algebra libraries (JuNLib)

  • ChASE: Chebyshev Accelerated Subspace iteration Eigensolver.
    It is a modern interpretation of the original algorithm proposed by Rutishauser in 1969. The library contains algorithmic improvements, such as an optimization scheme for the polynomial degree and a precise estimate for the filter bounds, and targets modern heterogeneous computing platforms.
    Contact: E. Di Napoli
  • PAID: Parallel Adaptive Integration in multiple Dimensions.
    Library for adaptive integration based on Clenshaw-Curtis method parallelized for shared memory platforms.
    Contact: J. Winkelmann

• Simulation Software

  • KKRnano.
    A simulation code based on the Korringa-Kohn-Rostoker tailored to nanoelectronic simulations which scales linearly with the number of atoms.
    Contact: P. Baumeister
  • juRS: The Jülich Real-Space code.
    Density Functional Theory code based on real-space discretization grid which uses hybrid parallelism and Blöchl’s PAW formalism to get full potential accuracy.
    Contact: P. Baumeister
  • 1D-NEGF.
    Non-Equilibrium Green's Functions for transport phenomena.
    Contact: S. Achilles,
  • neXGf
    Contact: P. Baumeister,S. Achilles
    

Supported

The following is a list of the simulation software supported by the SLQM team.

• FLEUR: The Jülich FLAPW code family.
• ABINIT.
• QuantumEspresso.
• QMCPack.