Improved Hubbard-I approximation impurity solver for quantum impurity models.

J Phys Condens Matter

Department of Physics, Jiangxi Science and Technology Normal University, No. 605, Fenglin Street, Economic and Technological Development District, Nanchang 330013, People's Republic of China.

Published: December 2018

We develop a fast impurity solver which is based on the combination of Hubbard-I approximation and hybridization expansion continuous-time quantum Monte Carlo algorithm. This solver inherits the advantages of both algorithms. In order to demonstrate the power and usefulness of this solver, we use it to study the magnetic phase transitions of single-band and two-band Hubbard models in the framework of single-site dynamical mean-field theory. The calculated results agree well with those obtained by hybridization expansion quantum impurity solver. It is suggested that this solver is very suitable to solve the multi-orbital quantum impurity models efficiently and can be used to study more realistic systems with magnetic long-range order in the future.

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Source
http://dx.doi.org/10.1088/1361-648X/aaee95DOI Listing

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