COMPUTATIONAL CHEMICAL SCIENCES OPEN-SOURCE SOFTWARE DEVELOP..
Updated 37 days ago
The Computational Chemical Sciences (CCS) Initiative supports the development of open-source software packages enabling advanced computations spanning from high-level electronic structure calculations over molecular simulations to machine learning. The software will be designed to take advantage of current petascale and future exascale computing resources...
SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles