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Generalized neural-network representation of high-dimensional potential-energy surfaces.
Journal article

Generalized neural-network representation of high-dimensional potential-energy surfaces.

  • Behler J Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland.
  • Parrinello M
  • 2007-05-16
Published in:
  • Physical review letters. - 2007
English The accurate description of chemical processes often requires the use of computationally demanding methods like density-functional theory (DFT), making long simulations of large systems unfeasible. In this Letter we introduce a new kind of neural-network representation of DFT potential-energy surfaces, which provides the energy and forces as a function of all atomic positions in systems of arbitrary size and is several orders of magnitude faster than DFT. The high accuracy of the method is demonstrated for bulk silicon and compared with empirical potentials and DFT. The method is general and can be applied to all types of periodic and nonperiodic systems.
Language
  • English
Open access status
closed
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Persistent URL
https://sonar.ch/global/documents/67139
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