Four Generations of High-Dimensional Neural Network Potentials

Add to your list(s) Download to your calendar using vCal

• Prof. Jörg Behler (Ruhr-Universität Bochum)
• Thursday 19 June 2025, 14:00-15:30
• Seminar Room 3, RDC.

If you have a question about this talk, please contact Bo Peng.

Machine learning potentials (MLPs) have become an important tool for atomistic simulations in many fields, from chemistry to materials science. The reason for the popularity of MLPs is their ability to provide very accurate energies and forces, which are essentially indistinguishable from the underlying reference electronic structure calculations. Still, the computational costs are much reduced enabling large-scale simulations of complex systems. Almost two decades ago, in 2007, the introduction of high-dimensional neural network potentials (HDNNP) by Behler and Parrinello paved the way for the application of MLPs to condensed systems containing a large number of atoms. Still, the original second-generation HDNN Ps, like most current MLPs, are based on a locality approximation of the atomic interactions that are truncated at some finite distance. Third-generation MLPs contain long-range electrostatic interactions up to infinite distance and overcome this restriction to short-range energies. Still, there are surprisingly many systems in which long-range electrostatic interactions are insufficient for a physically correct description, since non-local phenomena like long-range charge transfer are essential. Such global effects can be considered in fourth-generation HDNN Ps. In this talk the evolution of HDNN Ps will be discussed along with some key systems illustrating their applicability.

This talk is part of the Theory of Condensed Matter series.

This talk is included in these lists:

• All Cavendish Laboratory Seminars
• All Talks (aka the CURE list)
• Centre for Health Leadership and Enterprise
• Combined TCM Seminars and TCM blackboard seminar listing
• Featured lists
• Lennard-Jones Centre external
• ME Seminar
• Neurons, Fake News, DNA and your iPhone: The Mathematics of Information
• PMRFPS's
• School of Physical Sciences
• Seminar Room 3, RDC
• Theory of Condensed Matter
• Thin Film Magnetic Talks
• few29

Note that ex-directory lists are not shown.