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The Gaussian Approximation Potential

An Interatomic Potential Derived from First Principles Quantum Mechanics

  • Book
  • © 2010

Overview

Authors:
  1. Albert Bartόk-Pártay

    1. , TCM Group, Cavendish Laboratory, University of Cambridge, Cambridge, United Kingdom

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  • Describes an important advance in the generation of accurate interatomic potentials
  • The method yields several orders of magnitude faster computations
  • Nominated as an outstanding contribution by the Theory of Condensed Matter Group of Cambridge University's Cavendish Laboratory
  • Includes supplementary material: sn.pub/extras

Part of the book series: Springer Theses (Springer Theses)

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Table of contents (8 chapters)

  1. Front Matter

    Pages i-xiii
    Download chapter PDF

  2. Introduction

    • Albert Bartók-Pártay
    Pages 1-3

  3. Representation of Atomic Environments

    • Albert Bartók-Pártay
    Pages 5-22

  4. Gaussian Process

    • Albert Bartók-Pártay
    Pages 23-31

  5. Interatomic Potentials

    • Albert Bartók-Pártay
    Pages 33-49

  6. Computational Methods

    • Albert Bartók-Pártay
    Pages 51-56

  7. Results

    • Albert Bartók-Pártay
    Pages 57-81

  8. Conclusion and Further Work

    • Albert Bartók-Pártay
    Pages 83-84

  9. Appendices

    • Albert Bartók-Pártay
    Pages 85-88
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Keywords

About this book

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.

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)

Authors and Affiliations

  • , TCM Group, Cavendish Laboratory, University of Cambridge, Cambridge, United Kingdom

    Albert Bartόk-Pártay

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