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The Gaussian Approximation Potential: Springer Theses

Autor Albert Bartók-Pártay
en Limba Engleză Hardback – 6 aug 2010
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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Specificații

ISBN-13: 9783642140662
ISBN-10: 3642140661
Pagini: 104
Ilustrații: XIV, 90 p. 31 illus., 2 illus. in color.
Dimensiuni: 160 x 241 x 10 mm
Greutate: 0.35 kg
Ediția:2010
Editura: Springer
Colecția Springer Theses
Seria Springer Theses

Locul publicării:Berlin, Heidelberg, Germany

Public țintă

Research

Cuprins

Representation of Atomic Environments.- Gaussian Process.- Interatomic Potentials.- Computational Methods.- Results.- Conclusion and Further Work.- Appendices.

Recenzii

From the reviews:
“This book is actually an account of the Ph.D. work of the author, and is aimed at practitioners of molecular simulation (physicists and materials scientists, mostly) who want to construct reliable empirical force fields parameterized by data obtained from equilibrium quantum mechanical computations.” (Gabriel Stoltz, Mathematical Reviews, Issue 2011 j)

Textul de pe ultima copertă

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.

Caracteristici

Describes an important advance in the generation of accurate interatomic potentials The method yields several orders of magnitude faster computations Nominated as an outstanding contribution by the Theory of Condensed Matter Group of Cambridge University's Cavendish Laboratory Includes supplementary material: sn.pub/extras