## Exact diagonalization solver for extended dynamical mean-field theory

## Abstract

This paper presents an efficient exact diagonalization scheme for the extended dynamical mean-field theory and apply it to the extended Hubbard model on the square lattice with nonlocal charge-charge interactions. Our solver reproduces the phase diagram of this approximation with good accuracy. Details on the numerical treatment of the large Hilbert space of the auxiliary Holstein-Anderson impurity problem are provided. Benchmarks with a numerically exact strong-coupling continuous-time quantum Monte Carlo solver show better convergence behavior of the exact diagonalization in the deep insulator. Special attention is given to possible effects due to the discretization of the bosonic bath. We discuss the quality of real axis spectra and address the question of screening in the Mott insulator within extended dynamical mean-field theory.

- Authors:

- Ural Federal Univ., Ekaterinburg (Russia). Theoretical Physics and Applied Mathematics Dept.
- Ural Federal Univ., Ekaterinburg (Russia). Theoretical Physics and Applied Mathematics Dept.; Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Physics
- Univ. of Hamburg (Germany). Inst. for Theoretical Physics
- Ural Federal Univ., Ekaterinburg (Russia). Theoretical Physics and Applied Mathematics Dept.; Univ. of Hamburg (Germany). Inst. for Theoretical Physics

- Publication Date:

- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

- Sponsoring Org.:
- USDOE Office of Science (SC)

- OSTI Identifier:
- 1544341

- Alternate Identifier(s):
- OSTI ID: 1416444

- Grant/Contract Number:
- AC02-05CH11231

- Resource Type:
- Accepted Manuscript

- Journal Name:
- Physical Review B

- Additional Journal Information:
- Journal Volume: 96; Journal Issue: 23; Journal ID: ISSN 2469-9950

- Publisher:
- American Physical Society (APS)

- Country of Publication:
- United States

- Language:
- English

### Citation Formats

```
Medvedeva, Darya, Iskakov, Sergei, Krien, Friedrich, Mazurenko, Vladimir V., and Lichtenstein, Alexander I. Exact diagonalization solver for extended dynamical mean-field theory. United States: N. p., 2017.
Web. doi:10.1103/PhysRevB.96.235149.
```

```
Medvedeva, Darya, Iskakov, Sergei, Krien, Friedrich, Mazurenko, Vladimir V., & Lichtenstein, Alexander I. Exact diagonalization solver for extended dynamical mean-field theory. United States. doi:10.1103/PhysRevB.96.235149.
```

```
Medvedeva, Darya, Iskakov, Sergei, Krien, Friedrich, Mazurenko, Vladimir V., and Lichtenstein, Alexander I. Fri .
"Exact diagonalization solver for extended dynamical mean-field theory". United States. doi:10.1103/PhysRevB.96.235149. https://www.osti.gov/servlets/purl/1544341.
```

```
@article{osti_1544341,
```

title = {Exact diagonalization solver for extended dynamical mean-field theory},

author = {Medvedeva, Darya and Iskakov, Sergei and Krien, Friedrich and Mazurenko, Vladimir V. and Lichtenstein, Alexander I.},

abstractNote = {This paper presents an efficient exact diagonalization scheme for the extended dynamical mean-field theory and apply it to the extended Hubbard model on the square lattice with nonlocal charge-charge interactions. Our solver reproduces the phase diagram of this approximation with good accuracy. Details on the numerical treatment of the large Hilbert space of the auxiliary Holstein-Anderson impurity problem are provided. Benchmarks with a numerically exact strong-coupling continuous-time quantum Monte Carlo solver show better convergence behavior of the exact diagonalization in the deep insulator. Special attention is given to possible effects due to the discretization of the bosonic bath. We discuss the quality of real axis spectra and address the question of screening in the Mott insulator within extended dynamical mean-field theory.},

doi = {10.1103/PhysRevB.96.235149},

journal = {Physical Review B},

number = 23,

volume = 96,

place = {United States},

year = {2017},

month = {12}

}

*Citation information provided by*

Web of Science

Web of Science

Works referenced in this record:

##
Metal-insulator transitions

journal, October 1998

- Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori
- Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263