The Gaussian Approximation Potential

An Interatomic Potential Derived from First Principles Quantum Mechanics

Nonfiction, Science & Nature, Science, Biological Sciences, Molecular Physics, Physics, Quantum Theory
Cover of the book The Gaussian Approximation Potential by Albert Bartók-Pártay, Springer Berlin Heidelberg
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Author: Albert Bartók-Pártay ISBN: 9783642140679
Publisher: Springer Berlin Heidelberg Publication: July 27, 2010
Imprint: Springer Language: English
Author: Albert Bartók-Pártay
ISBN: 9783642140679
Publisher: Springer Berlin Heidelberg
Publication: July 27, 2010
Imprint: Springer
Language: English

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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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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