Spin-unrestricted self-energy embedding theory

TL;DR

The paper introduces USEET, a Green's function embedding method for studying open, strongly correlated systems, showing promising accuracy and efficiency for complex chemical systems.

Contribution

It presents a novel unrestricted self-energy embedding theory (USEET) that effectively handles open-shell and strongly correlated systems with improved computational efficiency.

Findings

USEET results align well with established quantum chemistry methods.

USEET effectively models open-shell and strongly correlated systems.

The method avoids common computational bottlenecks of traditional approaches.

Abstract

We present a new theoretical approach, unrestricted self-energy embedding theory (USEET) that is a Green's function embedding theory used to study problems in which an open, embedded system exchanges electrons with the environment. USEET has a high potential to be used in studies of strongly correlated systems with odd number of electrons and open shell systems such as transition metal complexes important in inorganic chemistry. In this paper, we show that USEET results agree very well with common quantum chemistry methods while avoiding typical bottlenecks present in these method.