论文标题
午睡:最近的发展和应用程序
SIESTA: recent developments and applications
论文作者
论文摘要
提出了对SIESTA计划的当前状态,最新增强和适用性的审查。自九十年代中期首次亮相以来,Siesta的灵活性,效率和自由分销已向全球许多小组提供了高级材料模拟能力。 Siesta的核心方法论方案结合了有限的支持伪原子轨道作为基集,固定的伪电量,以及用于表示电荷密度和电势的真实空间网格以及其相关矩阵元素的计算。 Here we describe the more recent implementations on top of that core scheme, which include: full spin-orbit interaction, non-repeated and multiple-contact ballistic electron transport, DFT+U and hybrid functionals, time-dependent DFT, novel reduced-scaling solvers, density-functional perturbation theory, efficient Van der Waals non-local density functionals, and enhanced molecular-dynamics options.此外,在增强互操作性和与其他代码和实用程序(例如Wannier90和第二个Principles建模)中,已经做出了巨大的努力,可以用于工作流动性自动化的AIIDA插件,与LUA的接口,用于lua,用于引导Siesta runs的LUA,以及各种后处理后用户。 Siesta还从其成立开始参与了电子结构库的工作,该图书馆允许共享各种低级库,以及对它们的数据标准和支持,尤其是PSML定义和图书馆,用于可转移的假positionss,以及与Elsi solvers库的接口。该程序的新开源许可模型使代码共享更容易。这篇综述还列出了守则功能的应用示例,以及正在进行的和未来的发展的观点。
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and free distribution has given advanced materials simulation capabilities to many groups worldwide. The core methodological scheme of SIESTA combines finite-support pseudo-atomic orbitals as basis sets, norm-conserving pseudopotentials, and a real-space grid for the representation of charge density and potentials and the computation of their associated matrix elements. Here we describe the more recent implementations on top of that core scheme, which include: full spin-orbit interaction, non-repeated and multiple-contact ballistic electron transport, DFT+U and hybrid functionals, time-dependent DFT, novel reduced-scaling solvers, density-functional perturbation theory, efficient Van der Waals non-local density functionals, and enhanced molecular-dynamics options. In addition, a substantial effort has been made in enhancing interoperability and interfacing with other codes and utilities, such as Wannier90 and the second-principles modelling it can be used for, an AiiDA plugin for workflow automatization, interface to Lua for steering SIESTA runs, and various postprocessing utilities. SIESTA has also been engaged in the Electronic Structure Library effort from its inception, which has allowed the sharing of various low level libraries, as well as data standards and support for them, in particular the PSML definition and library for transferable pseudopotentials, and the interface to the ELSI library of solvers. Code sharing is made easier by the new open-source licensing model of the program. This review also presents examples of application of the capabilities of the code, as well as a view of on-going and future developments.