Green's function formulation of quantum defect embedding theory
Quantum Physics
2022-06-07 v2 Materials Science
Strongly Correlated Electrons
Computational Physics
Abstract
We present a Green's function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the approximation. We then show the robustness of our methodology by applying the theory with the newly derived scheme to several defects in diamond. Additionally, we discuss a strategy to obtain converged results as a function of the size and composition of the active space. Our results show that QDET is a promising approach to investigate strongly correlated states of defects in solids.
Keywords
Cite
@article{arxiv.2203.05493,
title = {Green's function formulation of quantum defect embedding theory},
author = {Nan Sheng and Christian Vorwerk and Marco Govoni and Giulia Galli},
journal= {arXiv preprint arXiv:2203.05493},
year = {2022}
}