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 software platform consists of the VeloxChem and Gator programs, released as open-source under the GPL licenses, with components such as the multireference MultiPsi program providing extended functionalities.
Largely written from 2018 and onwards, our programs adopt 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 kernel implementations for execution on GPGPU hardware.