Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library

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Authors: Stephan Mohr, William Dawson, Michael Wagner, Damien Caliste, Takahito Nakajima, Luigi Genovese

Journal title: Journal of Chemical Theory and Computation

Journal number: 13/10

Journal publisher: American Chemical Society

Published year: 2017

Published pages: 4684-4698

DOI identifier: 10.1021/acs.jctc.7b00348

ISSN: 1549-9618