Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique
Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique
复制标题
DOI：
10.1016/j.cpc.2019.107065
复制
发表时间：
2020-04-01
影响因子：
6.3
通讯作者：
van Schilfgaarde, Mark
中科院分区：
文献类型：
--
作者：
Pashov, Dimitar;Acharya, Swagata;van Schilfgaarde, Mark
本文总结了Questaal背后的理论和功能，这是一套开源代码，用于从第一原理计算材料的电子结构和相关性质。的线性muffin-tin轨道（LMTO）方法的形式主义的详细重新审视和进一步发展的短程紧束缚基函数的全电位计算。LMTO方法提出了在两个绿色的功能和波函数配方散装和分层系统。该套件的全潜力LMTO代码使用了复杂的基础和增强方法，可以在不同的理论水平上有效和精确地解决能带问题，最重要的是密度泛函理论，LDA+U，准粒子自洽GW以及这些与动态平均场理论的组合。本文详细介绍了这些方法的技术和理论基础，它们在Questaal中的实现，并提供了代码设计和功能的概述。程序摘要程序标题：Questaal Program Files doi：http://dx.doi.org/10.17632/35jxxtzpdn.1Code Ocean Capsule：https://doi.org110.24433/CO.3778701.v1Licensing条款：GNU General Public License，version 3编程语言：Fortran，C，Python，Shell问题性质：周期性固体的电子结构的高精度从头计算和由此产生的物理，具有不同强度和电子关联类型的不同材料类别的光谱和磁性。解决方法：多电子问题被认为是在不同层次的理论：密度泛函理论，多体微扰理论在GW近似与不同程度的自洽（特别是准粒子自洽GW）和动力学平均场理论。单粒子带问题的解决方案是在扩展的框架内实现的线性松饼罐轨道（LMTO）技术，包括一个高精度和高效率的全电位实现。一个先进的完全相对论性，非共线的实现的基础上的原子球近似用于计算运输和磁性。(C)2019年，任作者。由爱思唯尔公司出版
This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin orbital (LMTO) method is revisited in detail and developed further by the introduction of short-ranged tight-binding basis functions for full-potential calculations. The LMTO method is presented in both Green's function and wave function formulations for bulk and layered systems. The suite's full-potential LMTO code uses a sophisticated basis and augmentation method that allows an efficient and precise solution to the band problem at different levels of theory, most importantly density functional theory, LDA+U, quasi-particle self-consistent GW and combinations of these with dynamical mean field theory. This paper details the technical and theoretical bases of these methods, their implementation in Questaal, and provides an overview of the code's design and capabilities.Program summaryProgram Title: Questaal Program Files doi: http://dx.doi.org/10.17632/35jxxtzpdn.1Code Ocean Capsule: https://doi.org110.24433/CO.3778701.v1Licensing provisions: GNU General Public License, version 3Programming language: Fortran, C, Python, ShellNature of problem: Highly accurate ab initio calculation of the electronic structure of periodic solids and of the resulting physical, spectroscopic and magnetic properties for diverse material classes with different strengths and kinds of electronic correlation.Solution method: The many electron problem is considered at different levels of theory: density functional theory, many body perturbation theory in the GW approximation with different degrees of self consistency (notably quasiparticle self-consistent GW) and dynamical mean field theory. The solution to the single-particle band problem is achieved in the framework of an extension to the linear muffin-tin orbital (LMTO) technique including a highly precise and efficient full-potential implementation. An advanced fully-relativistic, non-collinear implementation based on the atomic sphere approximation is used for calculating transport and magnetic properties. (C) 2019 The Author(s). Published by Elsevier B.V.