TY - JOUR
T1 - GronOR Nonorthogonal Configuration Interaction Calculations at Exascale
AU - Straatsma, Tjerk P.
AU - Broer, Ria
AU - Faraji, Shirin
AU - Havenith, Remco W. A.
PY - 2018
Y1 - 2018
N2 - This chapter describes the implementation and benchmarking of a new software code for nonorthogonal configuration interaction calculations. GronOR is named after the University of Groningen and Oak Ridge National Laboratory, the two institutions that are collaborating on the development of this code for the largest massively parallel supercomputers for open science. The basic implementation approach is described and preliminary benchmarking results are given as obtained from early access to Summit, the next Oak Ridge Leadership Computing Facility's supercomputer with 200 PFlop.
AB - This chapter describes the implementation and benchmarking of a new software code for nonorthogonal configuration interaction calculations. GronOR is named after the University of Groningen and Oak Ridge National Laboratory, the two institutions that are collaborating on the development of this code for the largest massively parallel supercomputers for open science. The basic implementation approach is described and preliminary benchmarking results are given as obtained from early access to Summit, the next Oak Ridge Leadership Computing Facility's supercomputer with 200 PFlop.
U2 - 10.1016/bs.arcc.2018.06.003
DO - 10.1016/bs.arcc.2018.06.003
M3 - Article
SN - 1574-1400
VL - 14
SP - 77
EP - 91
JO - Annual Reports in Computational Chemistry
JF - Annual Reports in Computational Chemistry
ER -