DiracBilinears.jl: A package for computing Dirac bilinears in solids

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2025-09-15 DOI:10.1016/j.cpc.2025.109857

Tatsuya Miki , Hsiao-Yi Chen , Takashi Koretsune , Yusuke Nomura

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引用次数: 0

Abstract

DiracBilinears.jl is a Julia package for computing Dirac bilinears, which are fundamental physical quantities of electrons in relativistic quantum theory, using first-principles calculations for solids. In relativistic quantum theory, 16 independent bilinears can be defined using the four-component Dirac field. To focus on the low-energy physics typically considered in condensed matter physics, we consider the bilinears represented by the non-relativistic two-component Schrödinger field, obtained from the

1 / m

expansion to leading order. This package can evaluate the spatial distributions and Wannier matrix elements of the Dirac bilinears in solids quantitatively by connecting to the external first-principles calculation packages, including Quantum ESPRESSO, Wannier90, and wan2respack.

Program summary

Program Title: DiracBilinears.jl

CPC Library link to program files: https://doi.org/10.17632/j57y5cjkmc.1

Developer's repository link: https://github.com/TatsuyaMiki/DiracBilinears.jl.git

Licensing provisions: GNU General Public License 3.0

Programming language: Julia

External software: Quantum ESPRESSO, Wannier90, wan2respack

Nature of problem: In relativistic quantum theory, Dirac bilinears are the fundamental physical quantities derived from the Dirac field. This package is a tool for the evaluation of the bilinears in solids quantitatively.

Solution method: This package evaluates the non-relativistic expression of Dirac bilinears, focusing on the low-energy regime typically discussed in condensed matter physics. It uses results from first-principles calculations performed with Quantum ESPRESSO, Wannier90, and wan2respack. By using the Bloch wave functions and the Wannier functions obtained from these packages, this package computes spatial distributions and Wannier matrix elements of the bilinears.

Additional comments including restrictions and unusual features: This package requires Quantum ESPRESSO calculations using norm-conserving pseudopotentials and supports wan2respack in “spinor” branch on GitHub.¹

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DiracBilinears。一个计算固体中狄拉克双线性的程序包

DiracBilinears。jl是一个Julia包，用于计算狄拉克双线性，狄拉克双线性是相对论量子理论中电子的基本物理量，使用固体的第一性原理计算。在相对论量子理论中，可以用四分量狄拉克场定义16个独立的双线性。为了关注凝聚态物理中通常考虑的低能物理，我们考虑了由非相对论双分量Schrödinger场表示的双线性，从1/m膨胀到领先级。该软件包通过与外部第一性原理计算软件包（Quantum ESPRESSO、Wannier90和wan2respack）连接，可以定量地评估固体中Dirac双线性的空间分布和万尼尔矩阵元素。节目简介节目名称：双线性。jlCPC库链接到程序文件：https://doi.org/10.17632/j57y5cjkmc.1Developer's存储库链接：https://github.com/TatsuyaMiki/DiracBilinears.jl.gitLicensing条款：GNU通用公共许可证3.0编程语言：julia外部软件：Quantum ESPRESSO， waner90， wan2respack问题的性质：在相对论量子理论中，狄拉克双线性是狄拉克场衍生的基本物理量。这个包是一个工具，用于评估固体中的双线性定量。解决方法：本软件包评估狄拉克双线性的非相对论性表达，重点关注凝聚态物理中通常讨论的低能态。它使用了量子ESPRESSO、waner90和wan2respack执行的第一性原理计算结果。利用从这些包中得到的布洛赫波函数和万尼尔函数，该包计算双线性的空间分布和万尼尔矩阵元素。附加注释，包括限制和不寻常的功能：此包需要使用规范守恒伪势进行量子ESPRESSO计算，并支持GitHub.1上的“spinor”分支中的wan2respack

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来源期刊

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.