Several tools that allow molecules, polymers, slabs, and crystals to be optimized in valence coordinates as well as a suitable saddle point optimization technique to search for transition state ...

Sparse general matrix multiplication (SpGEMM) is a fundamental building block in numerous scientific applications. One critical task of SpGEMM is to compute or predict the structure of the output ...

Sparse matrix operations are critical kernels in multiple application domains such as High Performance Computing, artificial intelligence and big data. Vector processing is widely used to improve ...