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Gaussian Approximation Potential

Name: Gaussian Approximation Potential
Brand: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
SKU: 01656149
Price: 47605 HUF
Availability: InStock
Author: Albert Bart k-Pártay
ISBN: 9783642140662

An Interatomic Potential Derived from First Principles Quantum Mechanics

Albert Bart k-Pártay

Language

English

Book Hardback

Libristo code: 01656149

Publishers Springer-Verlag Berlin and Heidelberg GmbH & Co. KG, August 2010

Simulation of materials at the atomistic level is an important tool in studying microscopic structur... Full description

Libristo code: 01656149

325 b

47 605 Ft

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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.