Albert Bartók-Pártay
The Gaussian Approximation Potential
An Interatomic Potential Derived from First Principles Quantum Mechanics
Gebonden Engels 2010 2010e druk 9783642140662Levertijd ongeveer 9 werkdagen
Gratis verzonden
Samenvatting
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.
Specificaties
ISBN13:9783642140662
Taal:Engels
Bindwijze:gebonden
Aantal pagina's:90
Uitgever:Springer Berlin Heidelberg
Druk:2010
Serie:Springer Theses
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Inhoudsopgave
Representation of Atomic Environments.- Gaussian Process.- Interatomic Potentials.- Computational Methods.- Results.- Conclusion and Further Work.- Appendices.
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