GronOR Nonorthogonal Configuration Interaction Calculations at Exascale

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Abstract

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.

Original languageEnglish
Pages (from-to)77-91
Number of pages15
JournalAnnual Reports in Computational Chemistry
Volume14
DOIs
Publication statusPublished - 2018

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