QDng

General purpose program package for molecular quantum dynamics

Features:

• Time propagation
• Eigenfunction calculations
• Optimal control theory
• Grid based dynamics
• Fourier transform based derivates
• Nonadiabatic couplings
• Multiple electronic states
• Composable matrix Hamiltionians and operators
• Time dependent laser fields

Building

The following depencies is required:

• google protobuf
• libxml2
• lapack
• blas
• fftw3 (with openmp support)

For Wavefunction compression

• zlib (optional)
• libbzip (optional)

Use ./genbs to generate the build system (configure) after a fresh git clone. This is not need for the release tarball (call configure direcltly).

Running under the program Nix

QDng is packaged with NixOS-QChem and can be used directly through the overlay or the flake.

Citation

Cite as: M. Kowalewski, R. de Vivie-Riedle, "QDng: A Grid Based Molecular Quantum Dynamics Package", Zenodo. https://doi.org/10.5281/zenodo.10944497