Representing potential energy surfaces by high-dimensional neural network potentials

• Published in: Journal of physics. Condensed matter Vol. 26; no. 18; pp. 183001 - 24
• Main Author: Behler, J
• Format: Journal Article
• Language: English
• Published: England IOP Publishing 07.05.2014
• Subjects: Accuracy; Computer simulation; Condensed matter; Dynamical systems; interatomic potentials; Mathematical analysis; Molecular dynamics; Neural networks; Neural Networks (Computer); Physics - methods; Quality Control; Solvation

The development of interatomic potentials employing artificial neural networks has seen tremendous progress in recent years. While until recently the applicability of neural network potentials (NNPs) has been restricted to low-dimensional systems, this limitation has now been overcome and high-dimen...