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The Gaussian Approximation Potential : an interatomic potential derived from first principles quantum mechanics / by Albert Bartok-Partay
- 作者： Bartok-Partay, Albert.
- 其他作者：
- 其他題名：
- Springer eBooks
- An interatomic potential derived from first principles quantum mechanics
- 出版： Berlin, Heidelberg : Springer-Verlag Berlin Heidelberg 2010
- 叢書名： Springer Theses
- 主題： Gaussian processes. , Atomic structure. , Physics. , Solid State Physics. , Theoretical, Mathematical and Computational Physics.
- ISBN： 9783642140679 (electronic bk.) 、 9783642140662 (paper)
- URL：
電子書
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讀者標籤：
- 系統號： 005176317 | 機讀編目格式
館藏資訊
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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