The Gaussian Approximation Potential: An Interatomic Potential Derived from First Principles Quantum Mechanics
Author:   Albert Bartók-Pártay ,  Albert Bartok-Partay
Publisher:   Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
Volume:   0
ISBN:  

9783642140662


Pages:   90
Publication Date:   06 August 2010
Format:   Hardback
Availability:   In Print   Availability explained
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The Gaussian Approximation Potential: An Interatomic Potential Derived from First Principles Quantum Mechanics


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Overview

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.

Full Product Details

Author:   Albert Bartók-Pártay ,  Albert Bartok-Partay
Publisher:   Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
Imprint:   Springer-Verlag Berlin and Heidelberg GmbH & Co. K
Volume:   0
Dimensions:   Width: 15.50cm , Height: 1.30cm , Length: 23.50cm
Weight:   0.349kg
ISBN:  

9783642140662


ISBN 10:   3642140661
Pages:   90
Publication Date:   06 August 2010
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   In Print   Availability explained
This item will be ordered in for you from one of our suppliers. Upon receipt, we will promptly dispatch it out to you. For in store availability, please contact us.

Table of Contents

Representation of Atomic Environments.- Gaussian Process.- Interatomic Potentials.- Computational Methods.- Results.- Conclusion and Further Work.- Appendices.

Reviews

From the reviews: This book is actually an account of the Ph.D. work of the author, and is aimed at practitioners of molecular simulation (physicists and materials scientists, mostly) who want to construct reliable empirical force fields parameterized by data obtained from equilibrium quantum mechanical computations. (Gabriel Stoltz, Mathematical Reviews, Issue 2011 j)


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