Developing a Computational Chemistry Framework for the Exascale Era - Richard, Ryan M.; Bertoni, Colleen; Boschen, Jeffery S.; Keipert, Kristopher; Pritchard, Benjamin; Valeev, Edward F.; Harrison, Robert J.; de Jong, Wibe A.; Windus, Theresa L. (Computing in science & engineering, 2019)
Keywords: Algorithms; C++ languages; Chemistry; Computational chemistry; Computational modeling; Computer architecture; Computer simulation; Interoperability; MATHEMATICS AND COMPUTING; Organic chemistry; Python; quantum mechanics; Self consistent fields; software design; software reusability; Supercomputers