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The Gaussian Approximation Potential. An Interatomic Potential Derived from First Principles Quantum Mechanics.
Albert Bartok-Partay
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Description for The Gaussian Approximation Potential. An Interatomic Potential Derived from First Principles Quantum Mechanics.
Paperback. The framework of Gaussian Approximation Potentials developed in this thesis allows us to generate interatomic potentials automatically, based on quantum mechanical data. The method has already been successfully applied to semiconductors and metals. Series: Springer Theses. Num Pages: 104 pages, 29 black & white illustrations, 2 colour illustrations, biography. BIC Classification: PHU; PNFC. Category: (P) Professional & Vocational. Dimension: 235 x 155 x 6. Weight in Grams: 171.
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.
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.
Product Details
Format
Paperback
Publication date
2012
Publisher
Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Germany
Number of pages
104
Condition
New
Series
Springer Theses
Number of Pages
90
Place of Publication
Berlin, Germany
ISBN
9783642264269
SKU
V9783642264269
Shipping Time
Usually ships in 15 to 20 working days
Ref
99-15
Reviews for The Gaussian Approximation Potential. An Interatomic Potential Derived from First Principles Quantum Mechanics.
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)