Systematically improvable multiscale solver for correlated electron systems

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions.

We analyze the sources of error in quantum embedding calculations in which an active subsystem is treated using wavefunction methods, and the remainder using density functional theory. We show that the embedding potential felt by the electrons in the active subsystem makes only a small contribution to the error of the method, whereas the error in the nonadditive exchange-correlation energy domi...

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modeling large-scale molecular systems whose properties are, in contrast, computed using interatomic potentials. The present paper considers, from a mathematical point of view, the problem of constructing interatomic potentials that approximate a given q...

Strongly correlated electron systems.

Strongly correlated electron systems.

Cluster methods for strongly correlated electron systems

The development of dynamical mean field methods has resulted in significant advances in our understanding of strongly correlated electron systems, in particular in the area of the Mott transition. This method captures the local effects of correlations such as the Kondo effect and the transfer of spectral weight between the coherent and the incoherent part of the spectral function. It suffers, h...