VeloxChem is one of the supported software at ENCCS.
Molecules are the fundamental building blocks of nature. Their microscopic properties determine the large-scale behavior of materials. Quantum chemistry deals with simulating and predicting such molecular properties by solving the Schrödinger equation, the fundamental equation of the microscopic quantum world, for the electrons in molecular aggregates. Quantum chemistry heavily relies on efficient computational algorithms and the availability of high-performance computational resources.
VeloxChem is a new quantum chemistry code developed primarily at KTH in Stockholm. The code aims to provide implementations of many quantum chemical methods that can scale efficiently from laptops to next-generation high-performance computing clusters. The computational core of VeloxChem is written in modern C++ with binding to Python. This hybrid language choice allows to quickly prototype new algorithms in the high-level language. VeloxChem can exploit the resources of large computational clusters with a hybrid MPI and OpenMP parallelization strategy.
With the support of ENCCS, VeloxChem will be able to leverage emerging (pre)-exascale heterogeneous computational architectures. VeloxChem will empower large scale simulations of chemical processes. These simulations are essential for the in silico design and tuning of chemical reactions and innovative materials.