# DCore: Integrated DMFT software for correlated electrons

@article{Shinaoka2020DCoreID, title={DCore: Integrated DMFT software for correlated electrons}, author={Hiroshi Shinaoka and Junya Otsuki and Mitsuaki Kawamura and Nayuta Takemori and Kazuyoshi Yoshimi}, journal={arXiv: Strongly Correlated Electrons}, year={2020} }

We present a new open-source program, DCore, that implements dynamical mean-field theory (DMFT). DCore features a user-friendly interface based on text and HDF5 files. It allows DMFT calculations of tight-binding models to be performed on predefined lattices as well as ab initio models constructed by external density functional theory codes through the Wannier90 package. Furthermore, DCore provides interfaces to many advanced quantum impurity solvers such as quantum Monte Carlo and exact…

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## References

SHOWING 1-10 OF 53 REFERENCES

Efficient implementation of the continuous-time hybridization expansion quantum impurity solver

- Mathematics, Computer ScienceComput. Phys. Commun.
- 2013

This paper provides an efficient and generic implementation of the hybridization expansion quantum impurity solver, based on the segment representation, and provides a complete implementation featuring most of the recently developed extensions and optimizations.

Continuous-time Monte Carlo methods for quantum impurity models

- Physics
- 2011

Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular…

: An open source continuous-time quantum Monte Carlo impurity solver toolkit

- Computer Science, PhysicsComput. Phys. Commun.
- 2015

The i QIST software package contains several highly optimized quantum impurity solvers which are based on the hybridization expansion continuous-time quantum Monte Carlo algorithm, as well as some essential pre- and post-processing tools.

TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems

- Computer Science, PhysicsComput. Phys. Commun.
- 2016

This code is mainly designed to be used with the TRIQS library in order to solve the self-consistent quantum impurity problem in a multi-orbital dynamical mean field theory approach to strongly-correlated electrons, in particular in the context of realistic electronic structure calculations.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

- Physics, MedicineJournal of physics. Condensed matter : an Institute of Physics journal
- 2017

Recent extensions and improvements are described, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Continuous-time hybridization expansion quantum impurity solver for multi-orbital systems with complex hybridizations

- Computer Science, PhysicsComput. Phys. Commun.
- 2017

Abstract We describe an open-source implementation of the continuous-time hybridization-expansion quantum Monte Carlo method for impurity models with general instantaneous two-body interactions and…

Effective on-site interaction for dynamical mean-field theory

- Physics
- 2012

A scheme to incorporate nonlocal polarizations into the dynamical mean-field theory (DMFT) and a tailor-made way to determine the effective interaction for DMFT are systematically investigated.…

Electronic structure of SrVO3 within GW +DMFT

- Physics
- 2013

We present a detailed calculation of the electronic structure of SrVO3 based on theGW +DMFT method. We show that a proper inclusion of the frequency-dependent Hubbard U and the nonlocal self-energy…

Continuous-time solver for quantum impurity models.

- Physics, MedicinePhysical review letters
- 2006

A new continuous-time solver for quantum impurity models such as those relevant to dynamical mean field theory, based on a stochastic sampling of a perturbation expansion in the impurity-bath hybridization parameter is presented, which allows very efficient simulations even at low temperatures and for strong interactions.

iQIST v0.7: An open source continuous-time quantum Monte Carlo impurity solver toolkit

- Physics, Computer ScienceComput. Phys. Commun.
- 2017

A new version of the iQIST software package, which is capable of solving various quantum impurity models by using the hybridization expansion (or strong coupling expansion) continuous-time quantum Monte Carlo algorithm, is presented.