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

    Jörg Behler and Michele Parrinello

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

    Phys. Rev. Lett. 98, 146401 – Published 2 April, 2007

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

    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.

    Authorization Required

    We need you to provide your credentials before accessing this content.

    References (Subscription Required)