We are developing a science- and education-enabling software platform for quantum molecular modeling on contemporary and future high-performance computing (HPC) systems. Together with researchers at the University of Heidelberg and application experts at the PDC supercomputer center , we are covering methods for ground and excited electronic states based on density-functional (DFT) and wave-function (WFT) theory and our main programs ( VeloxChem and Gator) are released as open-source under the LGPL 2.1 license.
Largely written from 2018 and onwards, our programs adopt to a software design that is highly modular and object oriented. The user interaction, hardware resource management, and many of the high-level quantum-chemical methods are implemented in Python with use of NumPy and MPI4Py, whereas the truly compute-intensive tasks (such as integral evaluation) are performed in C++ with hybrid OpenMP/MPI parallelization. We are presently working on a CUDA implementation for execution on GPGPUs from NVIDIA.