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Embedding Methods in Materials Discovery

Authors :
Karol Kowalski
Chen Huang
Peter V. Sushko
Niranjan Govind
Source :
Computational Materials Discovery ISBN: 9781782629610
Publication Year :
2018
Publisher :
The Royal Society of Chemistry, 2018.

Abstract

This chapter reviews a class of methods that allow for high accuracy and lift the constraints imposed by the periodic boundary conditions. Known under the generic name of the embedded cluster approach, this group of methods stems from the molecular perspective on matter, i.e., all materials are finite and can be represented using a finite collections of atoms, subjected to the boundary conditions that reproduce the rest of the system that is not necessarily periodic. We then give a few examples of using these methods in materials modeling and offer an outlook for the future.

Details

ISBN :
978-1-78262-961-0
ISBNs :
9781782629610
Database :
OpenAIRE
Journal :
Computational Materials Discovery ISBN: 9781782629610
Accession number :
edsair.doi...........c551a6078f772b305e541d1b4f1fbe9f
Full Text :
https://doi.org/10.1039/9781788010122-00087