Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx.
David B. Williams-YoungAbhishek BagusettyWibe A. de JongDouglas DoerflerHubertus Johannes Jacobus Van DamÁlvaro Vázquez-MayagoitiaTheresa L. WindusChao YangPublished in: Parallel Comput. (2021)