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
- SMG2S (Scalable Matrix Generator with Given Spectrum)
  
  SMG2S is a software which provides generator for the non-Symmetric and non-Hermitian sparse matrices with eigenvalues given by users. It is proposed to benchmark and analyse the impacts of the spectral distribution of systems on the behaviours of parallel iterative eigen-solvers and linear-solvers. SMG2S is implemented in parallel based on MPI and C++11 with good parallel efficiency. (Code)
  
  Contact: X. Wu
Simulation Software
- KKRnano as part of juKKR
  A simulation code based on the Korringa-Kohn-Rostoker formalism tailored to nanoelectronic simulations which scales linearly with the number of atoms. The tfQMRgpu library allows to solve the Dyson equation on NVIDIA GPUs.
  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