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E-book
Author Bartók-P̀ártay, Albert

Title The Gaussian Approximation Potential : an interatomic potential derived from first principles quantum mechanics / Albert Bartók-Pártay
Published Heidelberg ; New York : Springer-Verlag, ©2010

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Description 1 online resource (xiii, 88 pages) : illustrations
Series Springer theses
Springer theses.
Contents Representation of Atomic Environments -- Gaussian Process -- Interatomic Potentials -- Computational Methods -- Results -- Conclusion and Further Work -- Appendices
Summary 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
Bibliography Includes bibliographical references
Notes Print version record
In Springer - LINK
Subject Gaussian processes.
Atomic structure.
MATHEMATICS -- Probability & Statistics -- General.
Physique.
Atomic structure
Gaussian processes
Form Electronic book
ISBN 9783642140679
364214067X