abinit is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which abinit relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The abinit DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. abinit has strong links with many other software projects that are briefly mentioned.

中文翻译：

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ABINIT：概述并专注于所选功能

abinit可能是大约20年前根据开源许可证发布的第一个电子结构软件包。它执行密度泛函理论，密度泛函微扰理论（DFPT），多体微扰理论（GW近似和Bethe–Salpeter方程），以及更具体或更高级的形式主义，例如动力学平均场论（DMFT）和非温度效应的“温度相关有效势”方法。依靠平面波来表示波函数，密度和其他空间相关的量，以及伪势或投影仪增强波（PAW），它非常适合研究周期性材料，尽管纳米结构和分子可以用超单元处理技术。本文从对项目的简要描述开始，对基于abinit的理论进行了总结依赖，以及相关功能列表。然后，它着重于在平面波代码之间或通常在使用DMFT处理强相关材料中大多数电子结构包中可能没有的选定功能；有限电场下的材料；原子核的性质（电场梯度，Mössbauer位移和轨道磁化强度）；正电子an灭; 拉曼强度和电光效应；和DFPT计算对应变摄动（弹性常数和压电），空间色散（挠性），电子迁移率，间隙的温度依赖性和自旋磁场摄动的响应。该ABINITDFPT实现非常普遍，包括具有范德华相互作用或非共线磁性的系统。还描述了社区项目：伪电位和PAW数据集的生成，高通量计算（声子带结构的数据库，二次谐波生成和带隙的GW计算）以及库libpaw。abinit与前面提到的许多其他软件项目有着紧密的联系。