Extending density matrix embedding: A static two-particle theory

TY - JOUR

T1 - Extending density matrix embedding

T2 - A static two-particle theory

AU - Scott, Charles J.C.

AU - Booth, George H.

N1 - Funding Information: G.H.B. would like to thank Philipp Werner and Garnet Chan for helpful discussions about this work. G.H.B. also gratefully acknowledges funding from the Royal Society via a University Research Fellowship, as well as funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant Agreement No. 759063). Publisher Copyright: © 2021 American Physical Society

PY - 2021/12/15

Y1 - 2021/12/15

N2 - We introduce extended density matrix embedding theory (EDMET), a static quantum embedding theory explicitly self-consistent with respect to local two-body physics. This overcomes the biggest practical and conceptual limitation of more traditional one-body embedding methods, namely the lack of screening and treatment of longer-range interactions. This algebraic zero-temperature embedding augments a local interacting cluster model with a minimal number of bosons from a description of the full system correlations via the random phase approximation, and admits an analytic approach to build a self-consistent Coulomb-exchange-correlation kernel. For extended Hubbard models with nonlocal interactions, this leads to the accurate description of phase transitions, static quantities, and dynamics. We also move towards ab initio systems via the Parriser-Parr-Pople model of conjugated coronene derivatives, finding good agreement with experimental optical gaps.

AB - We introduce extended density matrix embedding theory (EDMET), a static quantum embedding theory explicitly self-consistent with respect to local two-body physics. This overcomes the biggest practical and conceptual limitation of more traditional one-body embedding methods, namely the lack of screening and treatment of longer-range interactions. This algebraic zero-temperature embedding augments a local interacting cluster model with a minimal number of bosons from a description of the full system correlations via the random phase approximation, and admits an analytic approach to build a self-consistent Coulomb-exchange-correlation kernel. For extended Hubbard models with nonlocal interactions, this leads to the accurate description of phase transitions, static quantities, and dynamics. We also move towards ab initio systems via the Parriser-Parr-Pople model of conjugated coronene derivatives, finding good agreement with experimental optical gaps.

UR - http://www.scopus.com/inward/record.url?scp=85121140440&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.104.245114

DO - 10.1103/PhysRevB.104.245114

M3 - Article

AN - SCOPUS:85121140440

SN - 2469-9950

VL - 104

JO - Physical Review B

JF - Physical Review B

IS - 24

M1 - 245114

ER -