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Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding. (2020)

First Author: Dawson W

Attributed to: Multi-Scale Framework for Quantum Mechanical Simulations of Organic Electronics funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1021/acs.jctc.9b01152

PubMed Identifier: 32216343

Publication URI: http://europepmc.org/abstract/MED/32216343

Type: Journal Article/Review

Volume: 16

Parent Publication: Journal of chemical theory and computation

Issue: 5

ISSN: 1549-9618