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The Gaussian Approximation Potential
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An Interatomic Potential Derived from First Principles Quantum Mechanics
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Artikel-Nr:
9783642140662
Veröffentl:
2010
Einband:
HC gerader Rücken kaschiert
Erscheinungsdatum:
06.08.2010
Seiten:
104
Autor:
Albert Bartók-Pártay
Gewicht:
349 g
Format:
241x160x10 mm
Serie:
Springer Theses
Sprache:
Englisch
Beschreibung:
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.
Describes an important advance in the generation of accurate interatomic potentials
Representation of Atomic Environments.- Gaussian Process.- Interatomic Potentials.- Computational Methods.- Results.- Conclusion and Further Work.- Appendices.