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arXiv:2007.00901 · SciPost Physics

DCore: Integrated DMFT software for correlated electrons

Hiroshi Shinaoka, Junya Otsuki, Mitsuaki Kawamura, Nayuta Takemori, Kazuyoshi Yoshimi

Published May 27, 2021• 15 citations
arXivHTMLPDF

Abstract

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 diagonalization solvers. This paper details the structure and usage of DCore and shows some applications.

DOI
10.21468/scipostphys.10.5.117

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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 diagonalization solvers. This paper details the structure and usage of DCore and shows some applications.
Dynamical mean-field theory (DMFT) is one of the most widely-used methods to treat accurately electron correlation effects in ab-initio real material calculations. Many modern large-scale implementations of DMFT in electronic structure codes involve solving a quantum impurity model with a continuous-time quantum Monte Carlo (CT-QMC) solver [Rubtsov et al., Phys. Rev. B 72, 035122 (2005); Werner et al., Phys. Rev. Lett. 97, 076405 (2006); Werner and Millis, Phys. Rev. B 74, 155107 (2006); Gull et al., Rev. Mod. Phys. 83, 349 (2011)]. The main advantage of CT-QMC is that, unlike standard quantum Monte Carlo approaches, it is able to generate the local Green's functions $G(\ensuremath{\tau})$ of the correlated system on an arbitrarily fine imaginary time $\ensuremath{\tau}$ grid, and is free of any systematic errors. In this work, we extend a hybrid QMC solver proposed by Khatami et al. [Phys. Rev. E 81, 056703 (2010)] and Rost et al. [Phys. Rev. E 87, 053305 (2013)] to a multiorbital context. This has the advantage of enabling impurity solver QMC calculations to scale linearly with inverse temperature $\ensuremath{\beta}$, and permit its application to ddd- and fff-band materials. In addition, we present a Green's-function processing scheme which generates accurate quasicontinuous imaginary time solutions of the impurity problem which overcome errors inherent to standard QMC approaches. This solver and processing scheme are incorporated into a full DFT+DMFT calculation using the castep DFT code [Clark et al., Z. Kristallogr. 220, 567 (2005)]. Benchmark calculations for SrVO3{\mathrm{SrVO}}_{3}SrVO3​ properties are presented. The computational efficiency of this method is also demonstrated.
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