论文标题

DCORE:相关电子的集成DMFT软件

DCore: Integrated DMFT software for correlated electrons

论文作者

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

论文摘要

我们提出了一个新的开源程序DCORE,该程序实现了动态平均场理论(DMFT)。 DCORE具有基于文本和HDF5文件的用户友好界面。它允许在预定义的晶格上执行紧密结合模型的DMFT计算,以及\ textit {ab initio}模型,由外部密度功能理论通过Wannier90软件包构建。此外,DCORE提供了与许多高级量子杂质求解器(例如量子蒙特卡洛和精确对角线化求解器)的接口。本文详细介绍了DCORE的结构和使用情况,并显示了一些应用。

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 \textit{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.

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