The Gaussian approximation potential: An interatomic potential derived from first principles quantum mechanics

Simulation of materials at the atomistic level is an important tool in studying microscopic structures and processes. The atomic interactions necessary forthe simulations are correctly described by Quantum Mechanics, but the size ofsystems 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. #NAME? INDICE: Introduction.- Representation of Atomic Environments.- Gaussian Process.- Interatomic Potentials.- Computational Methods.-Results.- Conclusion and Further Work.- Appendices.

• ISBN: 978-3-642-14066-2
• Editorial: Springer
• Encuadernacion: Cartoné
• Páginas: 132
• Fecha Publicación: 06/09/2010
• Nº Volúmenes: 1
• Idioma: Inglés