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Chapter 4

Embedding Methods in Materials Discovery

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.

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02 Nov 2018
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