Local Hamiltonians for quantitative Green's function embedding methods

Rusakov, Alexander A.; Phillips, Jordan J.; Zgid, Dominika

doi:10.1063/1.4901432

Title: Local Hamiltonians for quantitative Green's function embedding methods

Journal Article · Mon Nov 17 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4901432· OSTI ID:1843750

^[1]; Phillips, Jordan J. ^[1]; Zgid, Dominika ^[1]

Univ. of Michigan, Ann Arbor, MI (United States)

Embedding calculations that find approximate solutions to the Schrödinger equation for large molecules and realistic solids are performed commonly in a three step procedure involving (i) construction of a model system with effective interactions approximating the low energy physics of the initial realistic system, (ii) mapping the model system onto an impurity Hamiltonian, and (iii) solving the impurity problem. We have developed a novel procedure for parametrizing the impurity Hamiltonian that avoids the mathematically uncontrolled step of constructing the low energy model system. Instead, the impurity Hamiltonian is immediately parametrized to recover the self-energy of the realistic system in the limit of high frequencies or short time. The effective interactions parametrizing the fictitious impurity Hamiltonian are local to the embedded regions, and include all the non-local interactions present in the original realistic Hamiltonian in an implicit way. We show that this impurity Hamiltonian can lead to excellent total energies and self-energies that approximate the quantities of the initial realistic system very well. Moreover, we show that as long as the effective impurity Hamiltonian parametrization is designed to recover the self-energy of the initial realistic system for high frequencies, we can expect a good total energy and self-energy. Lastly, we propose two practical ways of evaluating effective integrals for parametrizing impurity models.

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Research Organization:: Univ. of Michigan, Ann Arbor, MI (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0010381; ER16391

OSTI ID:: 1843750

Alternate ID(s):: OSTI ID: 1224301

Journal Information:: Journal of Chemical Physics, Vol. 141, Issue 19; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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