SIESTA的最新发展和应用
SIESTA: recent developments and applications
摘要：
的SIESTA程序的现状，最近的改进和适用性的审查。自90年代中期首次亮相以来，SIESTA的灵活性，效率和免费分发为全球许多团体提供了先进的材料模拟能力。SIESTA的核心方法方案结合了有限支撑伪原子轨道作为基组，范数守恒赝势，以及用于表示电荷密度和电势以及计算其相关矩阵元素的实空间网格。在这里，我们描述了最近的实现顶部的核心计划，其中包括：全自旋轨道相互作用，非重复和多接触弹道电子输运，DFT+U和混合泛函，时间相关的DFT，新的缩减尺度求解器，密度泛函微扰理论，有效的范德华非局部密度泛函，和增强的分子动力学选项。此外，在增强互操作性和与其他代码和实用程序的接口方面也做出了大量努力，例如Wannier90和它可以用于的第二原理建模，用于工作流自动化的AiiDA插件，用于引导SIESTA运行的Lua接口，以及各种后处理实用程序。SIESTA还从一开始就参与了电子结构库的工作，这使得各种低级库以及数据标准和对它们的支持得以共享，特别是PSML定义和可转移赝势库，以及与ELSI解算器库的接口。新的开源许可模式使代码共享变得更加容易。本次审查还提出了应用程序的代码的能力的例子，以及正在进行的和未来的发展。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
