The Gaussian Approximation Potential: An Interatomic Potential Derived from First Principles Quantum Mechanics (Springer Theses)

Bart�k-P�rtay, Albert

ISBN 10: 3642264263 ISBN 13: 9783642264269

Editorial: Springer, 2012

Idioma: Ingl�s

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T�tulo

The Gaussian Approximation Potential: An Interatomic Potential Derived from First Principles Quantum Mechanics (Springer Theses)

Editor

Springer

Fecha de publicaci�n

2012

Idioma

Ingl�s

ISBN 10

3642264263

ISBN 13

9783642264269

Encuadernaci�n

Encuadernaci�n de tapa blanda

Estado

New

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Sinopsis

The framework of Gaussian Approximation Potentials developed in this thesis allows us to generate interatomic potentials automatically, based on quantum mechanical data. The method has already been successfully applied to semiconductors and metals.

De la contraportada

Simulation of materials at the atomistic level is an important tool in studying microscopic structures and processes. The atomic interactions necessary for the simulations are correctly described by Quantum Mechanics, but the size of systems and the length of processes that can be modelled are still limited. The framework of Gaussian Approximation Potentials that is developed in this thesis allows us to generate interatomic potentials automatically, based on quantum mechanical data. The resulting potentials offer several orders of magnitude faster computations, while maintaining quantum mechanical accuracy. The method has already been successfully applied for semiconductors and metals.

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