Electron correlation in solids via density embedding theory
Author
Bulik, Ireneusz W.
Chen, Weibing
Scuseria, Gustavo E.
Date
2014Citation
Published Version
Abstract
Density matrix embeddingᅠtheoryᅠ[G. Knizia and G. K.-L. Chan,ᅠPhys. Rev. Lett.109, 186404 (2012)] and density embeddingᅠtheoryᅠ[I. W. Bulik, G. E. Scuseria, and J. Dukelsky,ᅠPhys. Rev. Bᅠ89, 035140 (2014)] have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work, the formalism is extended to theᅠab initioᅠdescription of infinite systems. An appropriate definition of the impurity Hamiltonian for such systems is presented and demonstrated in cases of 1, 2, and 3 dimensions, usingᅠcoupled clusterᅠtheoryᅠas the impurity solver. Additionally, we discuss the challenges related to disentanglement of fragment and bath states. The current approach yields results comparable toᅠcoupled clusterᅠcalculations of infinite systems even when using a single unit cell as the fragment. Theᅠtheoryᅠis formulated in the basis of Wannier functions but it does not require separate localization of unoccupied bands. The embedding scheme presented here is a promising way of employing highly accurate electronic structure methods for extended systems at a fraction of their original computational cost.
Type
Journal article
Citable link to this page
http://hdl.handle.net/1911/94384Metadata
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