Scalable Quantum Chemistry with GAMESS: Electron-correlation and Molecular Properties

Alexander D. Findlater
Seminar

In order to take full advantage of next generation DOE supercomputers, quantum chemistry software and methods must quickly adapt. Massively parallel algorithms that take advantage of modern hetero- and homogeneous supercomputing architectures will be essential. This talk will focus on promising scalable and massively parallel quantum chemistry methods being developed for the GAMESS quantum chemistry software package as well as some results obtained in collaboration with experimentalists.