The Gaussian Approximation Potential: An Interatomic Potential Derived from First Principles Quantum Mechanics (Springer Theses) - Hardcover

Bartók-Pártay, Albert

 
9783642140662: The Gaussian Approximation Potential: An Interatomic Potential Derived from First Principles Quantum Mechanics (Springer Theses)
Hardcover
ISBN 10: 3642140661 ISBN 13: 9783642140662
Verlag: Springer, 2010

Inhaltsangabe

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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Verlag
Springer
Erscheinungsdatum
2010
Sprache
Englisch
ISBN 10 
3642140661
ISBN 13 
9783642140662
Einband
Gebundene Ausgabe
Anzahl der Seiten
104
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