Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

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Authors: W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima, and L. Genovese

Journal title: J. Chem. Theory Comput.

Journal number: 16, 5

Journal publisher: American Chemical Society

Published year: 2020

Published pages: 2952–2964

DOI identifier: 10.1021/acs.jctc.9b01152

ISSN: 1549-9618