KaiEDJ: A program conducting dynamical mean-field theory and magnetic force theory calculation for correlated magnetic materials

IF 3.4 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS
Hyeong Jun Lee , Taek Jung Kim , Hongkee Yoon , Myung Joon Han
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引用次数: 0

Abstract

We report the development of a new code
which is designed for the combined analysis of correlated electronic structure and magnetism. First, the program provides the self-consistent dynamical mean-field theory solution with its own exact diagonalization ‘solver’. By means of the easy-to-use controllable interface to the external ‘solvers’, it is also capable of conducting quantum Monte Carlo based dynamical mean-field theory calculations. Second,
performs magnetic force response theory to compute magnetic coupling constants. As its input Hamiltonian can be constructed from first-principles density functional theory typically through Wannier-type projections, it can serve as a useful tool for studying correlated magnetic materials. Finally, it provides the internal mode of computing spin wave dispersion based on semi-classical approximation. Benchmark calculation results on several prototypical materials are presented together with the details of usage.

Program summary

Program Title: KaiEDJ
CPC Library link to program files: https://doi.org/10.17632/3w4rvpyhf9.1
Developer's repository link: https://github.com/KAIST-ELST/KaiEDJ
Licensing provisions: LGPL
Programming language: Julia
Nature of problem: Theoretical calculation of the correlated electronic structure and the magnetic interaction in real materials.
Solution method: Many-body treatment of the magnetic exchange coupling based on the magnetic force response theory considering dynamical potentials with self-energies.
相关磁性材料的动态平均场理论和磁力理论计算程序
我们报道了一种新代码的开发,该代码设计用于相关电子结构和磁性的组合分析。首先,该程序提供了自洽的动态平均场理论解和它自己的精确对角化“求解器”。通过与外部“求解器”的易于使用的可控接口,它还能够进行基于量子蒙特卡罗的动态平均场理论计算。其次,运用磁力响应理论计算磁耦合常数。由于其输入哈密顿量通常可以通过wannier型投影从第一性原理密度泛函理论构造,因此可以作为研究相关磁性材料的有用工具。最后,给出了基于半经典近似计算自旋波色散的内部模型。给出了几种典型材料的基准计算结果,并给出了具体使用方法。程序摘要程序名称:KaiEDJCPC库程序文件链接:https://doi.org/10.17632/3w4rvpyhf9.1Developer's存储库链接:https://github.com/KAIST-ELST/KaiEDJLicensing条款:lgpl编程语言:julian问题性质:实际材料中相关电子结构和磁相互作用的理论计算。求解方法:基于考虑自能动力势的磁力响应理论,对磁交换耦合进行多体处理。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Computer Physics Communications
Computer Physics Communications 物理-计算机:跨学科应用
CiteScore
12.10
自引率
3.20%
发文量
287
审稿时长
5.3 months
期刊介绍: The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.
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