Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

Jörg Behler and Michele Parrinello
Phys. Rev. Lett. 98, 146401 – Published 2 April 2007

Abstract

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.

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  • Received 27 September 2006

DOI:https://doi.org/10.1103/PhysRevLett.98.146401

©2007 American Physical Society

Authors & Affiliations

Jörg Behler and Michele Parrinello

  • Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland

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Issue

Vol. 98, Iss. 14 — 6 April 2007

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