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 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 resulti…
Read More ↓Title Statements
- Full title :The Gaussian Approximation Potential : an interatomic potential derived from first principles quantum mechanics / Albert Bartók-Pártay.
Summary
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.
Read More ↓Edition Statements
- Publication Date:©2010.
Publication Statements
- Publisher(s):Springer-Verlag
- Place of Publication:Heidelberg
- Language:eng
- Publication Date:©2010.
The Physical Object
- Description:1 online resource (xiii, 88 pages) : : illustrations
Edition Identifiers
- ISBN:9783642140679, 364214067X
- oclc:ocn668081582
- LC Classification:QA274.4
- Dewey Decimal:519.2
Table of Contents
Representation of Atomic Environments -- Gaussian Process -- Interatomic Potentials -- Computational Methods -- Results -- Conclusion and Further Work -- Appendices.
Read More ↓Subjects
Writers
More from this Series
No reviews yet. Be the first to rate this work.
Related Works
more →
Physics
Berkeley physics course
International tables for crystallography
The universe in a nutshell
Young Sun, Early Earth and the Origins of Life: Lessons for Astrobiology
Gargaud, Muriel
Files & Downloads
-
The Gaussian Approximation Potential: An Interato…
PDF · 1.7 MB · updated -
The Gaussian Approximation Potential: An Interato…
PDF · 2.5 MB · updated -
The Gaussian Approximation Potential: An Interato…
PDF · 3.2 MB · updated
Rate & Review