University of Cambridge > > Lennard-Jones Centre > Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representation

Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representation

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

If you have a question about this talk, please contact Dr Christoph Schran.

Infrared spectroscopy is one of the most useful experimental techniques to identify and study molecular systems. However, the analysis and interpretation of those spectra can be very challenging for complex systems. In these cases theoretical spectroscopy based on molecular dynamics (MD) simulations can help unravel the microscopic details of the observed spectra. These simulations however require an accurate description of the electronic structure of the system to give reliable results. For many systems, the highest accuracy is currently provided by Coupled Cluster (CC) theory, sometimes refer to as the current “gold standard” of theoretical chemistry. However, the high computational cost of CC methods prohibit their use on-the-fly in MD simulation. Fortunately, Machine Learning (ML) methods have been actively developed in the last decade with great success to represent in particular the potential energy surface, as well as other properties, of chemical systems. In this talk we will show how one of these ML approaches, namely high-dimensional neural networks, can be used in order to describe both the PES and the electric dipole moments of molecular systems in order to run MD simulations essentially at CC level and obtain highly accurate IR spectra.

This talk is part of the Lennard-Jones Centre series.

Tell a friend about this talk:

This talk is included in these lists:

Note that ex-directory lists are not shown.


© 2006-2023, University of Cambridge. Contact Us | Help and Documentation | Privacy and Publicity