Model-Mapped RPA for Determining the Effective Coulomb Interaction

We present a new method to obtain a model Hamiltonian from first-principles calculations. The effective interaction contained in the model is determined on the basis of random phase approximation (RPA). In contrast to previous methods such as projected RPA and constrained RPA (cRPA), the new method...

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Bibliographic Details
Published in:Journal of the Physical Society of Japan 2017-04, Vol.86 (4), p.680
Main Authors: Sakakibara, Hirofumi, Jang, Seung Woo, Kino, Hiori, Han, Myung Joon, Kuroki, Kazuhiko, Kotani, Takao
Format: Article
Language:English
Subjects:
Approximation
Band gap
First principles
Online Access:Get full text
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Summary:We present a new method to obtain a model Hamiltonian from first-principles calculations. The effective interaction contained in the model is determined on the basis of random phase approximation (RPA). In contrast to previous methods such as projected RPA and constrained RPA (cRPA), the new method named "model-mapped RPA" takes into account the long-range part of the polarization effect to determine the effective interaction in the model. After discussing the problems of cRPA, we present the formulation of the model-mapped RPA, together with a numerical test for the single-band Hubbard model of HgBa^sub 2^CuO^sub 4^.
ISSN:0031-9015
1347-4073