Abstract We describe the implementation of PWDFT.jl , a package for electronic structure calculations written in Julia programming language using plane wave basis set and pseudopotentials. In this package, a typical Kohn–Sham density functional theory (KSDFT) is divided into three steps: initializing the molecular or crystalline structure, constructing the Kohn–Sham Hamiltonian, and solving the Kohn–Sham problem using self-consistent field (SCF) calculation. To facilitate various tasks involved in these steps, we provide several custom data types which are transparent and easy to be modified. Basic operations such as wave function orthogonalization, action of kinetic and potential operators to wave functions and iterative diagonalization of Hamiltonian have been implemented in pure Julia. Several algorithms to solve the Kohn–Sham problems such as self-consistent field and direct energy minimization have also been implemented in PWDFT.jl . To assess the validity of our implementation, we present the results of total energy calculations against the well-established ABINIT package. We also show how one can use PWDFT.jl to write a simple self-consistent field implementation. Program summary Program Title: PWDFT.jl CPC Library link to program files: http://dx.doi.org/10.17632/b87xzmzm2z.1 Licensing provisions: GPL-v2 Programming language: Julia Nature of problem: Electronic structure of interacting electrons in material Solution method: Kohn–Sham density functional theory, using plane wave basis set and pseudopotentials Additional comments including restrictions and unusual features: Due to the precompilation step, the program may appear to be slow at the first call. Parallelization is not yet considered.

中文翻译：

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PWDFT.jl：使用密度泛函理论和平面波基础进行电子结构计算的 Julia 包

摘要 我们描述了 PWDFT.jl 的实现，这是一个用 Julia 编程语言编写的电子结构计算包，使用平面波基组和赝势。在这个包中，典型的 Kohn-Sham 密度泛函理论 (KSDFT) 分为三个步骤：初始化分子或晶体结构，构建 Kohn-Sham 哈密顿量，以及使用自洽场 (SCF) 解决 Kohn-Sham 问题计算。为了方便这些步骤中涉及的各种任务，我们提供了几种透明且易于修改的自定义数据类型。基本的操作，如波函数正交化、动力学和势算子对波函数的作用以及哈密顿量的迭代对角化，已经在纯 Julia 中实现。PWDFT.jl 中还实现了几种解决 Kohn-Sham 问题的算法，例如自洽场和直接能量最小化。为了评估我们实施的有效性，我们展示了针对完善的 ABINIT 包的总能量计算结果。我们还展示了如何使用 PWDFT.jl 编写一个简单的自洽字段实现。程序摘要 程序名称：PWDFT.jl CPC 库程序文件链接：http://dx.doi.org/10.17632/b87xzmzm2z.1 许可条款：GPL-v2 编程语言：Julia 问题性质：电子结构中相互作用的电子材料 求解方法：Kohn-Sham 密度泛函理论，使用平面波基组和赝势 附加注释包括限制和异常特征：由于预编译步骤，该程序在第一次调用时可能看起来很慢。尚未考虑并行化。