ENGLISH

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

By Albert Bartόk-Pártay (auth.)

Book information

Publisher
Springer-Verlag Berlin Heidelberg
Year
2010
ISBN
3642140661, 9783642140662
DOI
10.1007/978-3-642-14067-9
Language
english
Format
PDF
Filesize
2 MB (1760187 bytes)
Series
Springer Theses
Edition
1
Pages
90\96
Topic
Chemistry
Time added
2011-06-04 13:46:07
Mathematical and Computational PhysicsSolid State Physics;Theoretical

Description

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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