Rik J. Littlefield

TL;DR: The NWChem computational chemistry suite is reviewed, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.

TL;DR: The NWChem computational chemistry suite as discussed by the authors provides tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties by using first-principledriven methodologies to model complex chemical and materials processes.

TL;DR: These tools are used to develop a highly efficient and scalable algorithm to perform self‐consistent field calculations on molecular systems and exploit all available sparsity by strip mining over atoms.

TL;DR: Several parallel algorithms for Fock matrix construction are described and shown to be highly efficient for problems of moderate size, with communication volume scaling down with computation costs.