The Gaussian approximation potential : an interatomic potential derived from first principles quantum mechanics
Author(s)
Bibliographic Information
The Gaussian approximation potential : an interatomic potential derived from first principles quantum mechanics
（Springer theses : recognizing outstanding Ph. D. research）
Springer, c2010
- : hbk
Available at / 2 libraries
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The Institute for Solid State Physics Library. The University of Tokyo.図書室
: hbk421.3:G147210318858
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Note
Originally presented as the author's thesis (doctoral)--University of Cambridge
Includes bibliographical references
Description and Table of Contents
Description
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.
Table of Contents
Introduction.- Representation of Atomic Environments.- Gaussian Process.- Interatomic Potentials.- Computational Methods.-Results.- Conclusion and Further Work.- Appendices.
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