• Corpus ID: 117805873

Gaussian Approximation Potential: an interatomic potential derived from first principles Quantum Mechanics

  title={Gaussian Approximation Potential: an interatomic potential derived from first principles Quantum Mechanics},
  author={Albert P. Bart{\'o}k},
  journal={arXiv: Materials Science},
  • A. Bartók
  • Published 14 March 2010
  • Physics
  • arXiv: Materials Science
Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the computational resources required to solve the quantum mechanical equations limits the use of Quantum Mechanics at most to a few hundreds of atoms and only to a small fraction of the available configurational space. This thesis presents the results of my research on the… 

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