Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept
Loading...
Access rights
openAccess
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
Date
2016-04-06
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
1-15
Series
PHYSICAL REVIEW B, Volume 93, issue 16
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.Description
Keywords
Other note
Citation
Chibani, W, Ren, X, Scheffler, M & Rinke, P 2016, ' Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept ', Physical Review B, vol. 93, no. 16, 165106, pp. 1-15 . https://doi.org/10.1103/PhysRevB.93.165106