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The Gaussian Approximation Potential

An Interatomic Potential Derived from First Principles Quantum Mechanics
Buch | Hardcover
XIV, 90 Seiten
2010 | 2010
Springer Berlin (Verlag)
978-3-642-14066-2 (ISBN)
CHF 179,70 inkl. MwSt
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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.

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

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)

Erscheint lt. Verlag 6.8.2010
Reihe/Serie Springer Theses
Zusatzinfo XIV, 90 p. 31 illus., 2 illus. in color.
Verlagsort Berlin
Sprache englisch
Maße 155 x 235 mm
Gewicht 355 g
Themenwelt Naturwissenschaften Physik / Astronomie Atom- / Kern- / Molekularphysik
Naturwissenschaften Physik / Astronomie Quantenphysik
Naturwissenschaften Physik / Astronomie Theoretische Physik
Schlagworte Bispectrum of rotational groups • Gaussian process • Gaußsche Verteilung • Interatomic potentials based on quantum mechanics • machine learning • Mechanics • Metal • Potential • quantum mechanics • Represent • Representation of atomic environments • semiconductor • Simulation
ISBN-10 3-642-14066-1 / 3642140661
ISBN-13 978-3-642-14066-2 / 9783642140662
Zustand Neuware
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