Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning
John Rogers, Tsung-Han Lee, Sahar Pakdel, Wenhu Xu, Vladimir Dobrosavljević, Yong-Xin Yao, Ove Christiansen, Nicola Lanatà
Abstract
A cardinal obstacle to performing quantum-mechanical simulations of strongly correlated matter is that, with the theoretical tools presently available, sufficiently accurate computations are often too expensive to be ever feasible. Here we design a computational framework combining quantum-embedding (QE) methods with machine learning. This allows us to bypass altogether the most computationally expensive components of QE algorithms, making their overall cost comparable to bare density functional theory. We perform benchmark calculations of a series of actinide systems, where our method accurately describes the correlation effects, reducing by orders of magnitude the computational cost. We argue that, by producing a larger-scale set of training data, it will be possible to apply our method to systems with arbitrary stoichiometries and crystal structures, paving the way to virtually infinite applications in condensed matter physics, chemistry, and materials science.