### Abstract

In the present paper, we present an efficient continuous-time quantum Monte Carlo impurity solver termed CT-X with high acceptance rate at low temperature for multi-orbital quantum impurity models with general interaction. In this hybridization expansion impurity solver, the imaginary time evolution operator for the high energy multiplets, which decays very rapidly with the imaginary time, is approximated by a probability normalized δ-function. As the result, the virtual charge fluctuations of f^{n}→f^{n±1} are well included on the same footing without applying Schrieffer–Wolff transformation (SWT) explicitly. CT-X is proven to be equivalent to SWT on the leading order of W/U, where W is half the conduction band width and U is the local interaction strength. As benchmarks, our algorithm perfectly reproduces the results for both Coqblin–Schriffeer model and Kondo lattice model obtained by CT-J method developed by Otsuki et al. Furthermore, it allows capturing low energy physics of heavy-fermion materials directly without fitting the exchange coupling J in the Kondo model. Finally, we reformulate the dynamical mean-field theory loops using only the quasi-particle part of the f-electron Green's function measured in CT-X. Our benchmark calculations on CeIrIn5 at low temperature demonstrate a very reasonable low-energy f-electron density of states, which is in good agreement with the recent ARPES experiment.

Original language | English |
---|---|

Pages (from-to) | 135-152 |

Number of pages | 18 |

Journal | Computer Physics Communications |

Volume | 236 |

DOIs | |

Publication status | Published - Mar 2019 |

Externally published | Yes |

### Fingerprint

### Keywords

- Anderson impurity model
- Continuous-time quantum Monte Carlo
- Kondo lattice model
- Kondo regime
- Quasi-particle DMFT
- Schrieffer–Wolff transformation

### ASJC Scopus subject areas

- Hardware and Architecture
- Physics and Astronomy(all)

### Cite this

*Computer Physics Communications*,

*236*, 135-152. https://doi.org/10.1016/j.cpc.2018.10.025

**CT-X : An efficient continuous-time quantum Monte Carlo impurity solver in the Kondo regime.** / Yue, Changming; Wang, Yilin; Otsuki, Junya; Dai, Xi.

Research output: Contribution to journal › Article

*Computer Physics Communications*, vol. 236, pp. 135-152. https://doi.org/10.1016/j.cpc.2018.10.025

}

TY - JOUR

T1 - CT-X

T2 - An efficient continuous-time quantum Monte Carlo impurity solver in the Kondo regime

AU - Yue, Changming

AU - Wang, Yilin

AU - Otsuki, Junya

AU - Dai, Xi

PY - 2019/3

Y1 - 2019/3

N2 - In the present paper, we present an efficient continuous-time quantum Monte Carlo impurity solver termed CT-X with high acceptance rate at low temperature for multi-orbital quantum impurity models with general interaction. In this hybridization expansion impurity solver, the imaginary time evolution operator for the high energy multiplets, which decays very rapidly with the imaginary time, is approximated by a probability normalized δ-function. As the result, the virtual charge fluctuations of fn→fn±1 are well included on the same footing without applying Schrieffer–Wolff transformation (SWT) explicitly. CT-X is proven to be equivalent to SWT on the leading order of W/U, where W is half the conduction band width and U is the local interaction strength. As benchmarks, our algorithm perfectly reproduces the results for both Coqblin–Schriffeer model and Kondo lattice model obtained by CT-J method developed by Otsuki et al. Furthermore, it allows capturing low energy physics of heavy-fermion materials directly without fitting the exchange coupling J in the Kondo model. Finally, we reformulate the dynamical mean-field theory loops using only the quasi-particle part of the f-electron Green's function measured in CT-X. Our benchmark calculations on CeIrIn5 at low temperature demonstrate a very reasonable low-energy f-electron density of states, which is in good agreement with the recent ARPES experiment.

AB - In the present paper, we present an efficient continuous-time quantum Monte Carlo impurity solver termed CT-X with high acceptance rate at low temperature for multi-orbital quantum impurity models with general interaction. In this hybridization expansion impurity solver, the imaginary time evolution operator for the high energy multiplets, which decays very rapidly with the imaginary time, is approximated by a probability normalized δ-function. As the result, the virtual charge fluctuations of fn→fn±1 are well included on the same footing without applying Schrieffer–Wolff transformation (SWT) explicitly. CT-X is proven to be equivalent to SWT on the leading order of W/U, where W is half the conduction band width and U is the local interaction strength. As benchmarks, our algorithm perfectly reproduces the results for both Coqblin–Schriffeer model and Kondo lattice model obtained by CT-J method developed by Otsuki et al. Furthermore, it allows capturing low energy physics of heavy-fermion materials directly without fitting the exchange coupling J in the Kondo model. Finally, we reformulate the dynamical mean-field theory loops using only the quasi-particle part of the f-electron Green's function measured in CT-X. Our benchmark calculations on CeIrIn5 at low temperature demonstrate a very reasonable low-energy f-electron density of states, which is in good agreement with the recent ARPES experiment.

KW - Anderson impurity model

KW - Continuous-time quantum Monte Carlo

KW - Kondo lattice model

KW - Kondo regime

KW - Quasi-particle DMFT

KW - Schrieffer–Wolff transformation

UR - http://www.scopus.com/inward/record.url?scp=85056993149&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85056993149&partnerID=8YFLogxK

U2 - 10.1016/j.cpc.2018.10.025

DO - 10.1016/j.cpc.2018.10.025

M3 - Article

AN - SCOPUS:85056993149

VL - 236

SP - 135

EP - 152

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

ER -