Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept

Wael Chibani, Xinguo Ren, Matthias Scheffler, Patrick Rinke

Research output: Contribution to journalArticleScientificpeer-review

13 Citations (Scopus)
157 Downloads (Pure)

Abstract

We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here a unit cell or a supercell) with advanced electronic structure methods, that are computationally too expensive for periodic systems. The rest of the periodic system is treated with computationally less demanding approaches, e.g., Kohn-Sham density-functional theory, in a self-consistent manner. Our scheme is based on the concept of dynamical mean-field theory formulated in terms of Green's functions. Our real-space dynamical mean-field embedding scheme features two nested Dyson equations, one for the embedded cluster and another for the periodic surrounding. The total energy is computed from the resulting Green's functions. The performance of our scheme is demonstrated by treating the embedded region with hybrid functionals and many-body perturbation theory in the GW approach for simple bulk systems. The total energy and the density of states converge rapidly with respect to the computational parameters and approach their bulk limit with increasing cluster (i.e., computational supercell) size.

Original languageEnglish
Article number165106
Pages (from-to)1-15
JournalPhysical Review B
Volume93
Issue number16
DOIs
Publication statusPublished - 6 Apr 2016
MoE publication typeA1 Journal article-refereed

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