The Gaussian Approximation Potential An Interatomic Potential Derived from First Principles Quantum Mechanics /

• Κύριος συγγραφέας: Bartόk-Pártay, Albert (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2010.
• Σειρά: Springer Theses, Recognizing Outstanding Ph.D. Research,
• Θέματα: Physics.; Quantum physics.; Atoms.; Solid state physics.; Quantum Physics.; Atomic, Molecular, Optical and Plasma Physics.; Theoretical, Mathematical and Computational Physics.; Solid State Physics.
• Φυσική περιγραφή: XIV, 90 p. 31 illus., 2 illus. in color. online resource.
• ISBN: 9783642140679
• ISSN: 2190-5053

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.