All software
CP2K
CP2K is a quantum chemistry and solid state physics software package running on graphics processing units and thousands of processing units. It is open-source and allows simulations, spectroscopy, vibrational analysis and energy minimization on a vast variety of theory levels.
- electronic structure
- GPU
- High performance computing
- + 5
- Fortran
- C
- Python
- + 12
BornAgain
Software to simulate and fit neutron and x-ray reflectometry and grazing-incidence small-angle scattering. The latter is computed as usual, using the distorted-wave Born approximation, hence the name. Users can set up arbitrary multilayer samples with interface roughness and embedded nanoparticles.
- Data analysis
- Modelling
- Photon and neutron science
- + 1
- C++
- Python
- CMake
- + 2
QuaCCAToo
QuaCCAToo is a Python library for simulating and analyzing spin dynamics of color centers under different experiments. The systems’ time evolution under pulsed sequences are calculated through quantum master equations based on the provided Hamiltonian, with realistic pulses in the laboratory frame.
- Color Centers
- Pulsed Experiments
- Quantum Technologies
- + 1
- Python
PLUG2
Multitau and two-time correlation function computations for XPCS experiments
- Data analysis
- Matter
- XPCS
- C++
- Nix
- Shell
- + 2