2004/12/31 by Xi Dai, Kristjan Haule, Gabriel Kotliar
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Magnetic and transport properties of perovskites and related materials #Physics of Superconductivity and Magnetism #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.72.045111
published as Phys. Rev. B 72, 045111 (2005) · 5 pages, 5 figures. to be published in Physical Review B
arxiv created 2005/06/14 · openalex publication_date 2005/07/08 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We propose a fast impurity solver for the general quantum impurity model based on the perturbation theory around the atomic limit, which can be used in combination with the local density approximation (LDA) and the dynamical mean-field theory (DMFT). We benchmark the solver in the two-band Hubbard model within DMFT against quantum Monte Carlo (QMC) and numerical renormalization-group (NRG) results. We find that the solver works very well in the paramagnetic Mott insulator phase. We also apply this impurity solver to the DMFT study of the antiferromagnetic phase transition in the unfrustrated Bethe lattice. The Neel temperature obtained by the fast impurity solver agrees very well with the QMC results in the large Hubbard U limit. The method is a promising tool to be used in combination with the LDA+DMFT to study Mott insulators starting from first principles.