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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 71: Frontiers of Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond

CPP 71.3: Hauptvortrag

Freitag, 24. März 2017, 11:30–12:00, HSZ 02

Density functionals from machine learning — •Kieron Burke — UC Irvine

Machine learning is spreading to all aspects of our lives. A particular method, kernel ridge regression, has proven very useful for fitting and interpolating in high-dimensional spaces.

Several years ago, in collaboration with the group of Klaus-Robert Muller in computer science at TU Berlin, we demonstrated how to construct a machine-learned density functional on a simple toy problem, non-interacting fermions in a box. We showed both its successes and limitations. We have continued to develop this method (PRL, 2012).

I will report on two recent works. In the first ( arXiv:1609.02815), we construct the non-interacting kinetic energy functional for small molecules in 3D using a basis. We avoid the challenge of finding functional derivatives by learning the potential to density map directly, thereby bypassing the need to solve the Kohn-Sham equations.

In the second, we learn the interacting functional directly for the first time. In 1D, we model chains of H atoms of different length, and learn F[n] itself, from highly accurate DMRG calculations. With a novel choice of basis for the densities, we are able to learn the functional to chemical accuracy in the thermodynamic limit (arXiv:1609.03705).