Wannier90 as a community code: new features and applications

Wannier函数 计算机科学 编码(集合论) 计算科学 程序设计语言 拓扑(电路) 集合(抽象数据类型) 物理 电气工程 工程类 量子力学
作者
Giovanni Pizzi,Valerio Vitale,Ryotaro Arita,Stefan Blügel,Frank Freimuth,Guillaume Géranton,Marco Gibertini,Dominik Gresch,Charles Johnson,Takashi Koretsune,Julen Ibañez-Azpiroz,Hyungjun Lee,Jae-Mo Lihm,Daniel Marchand,Antimo Marrazzo,Yuriy Mokrousov,Jamal I. Mustafa,Yoshiro Nohara,Yusuke Nomura,Lorenzo Paulatto,Samuel Poncé,Thomas Ponweiser,Junfeng Qiao,Florian Thöle,Stepan S. Tsirkin,Małgorzata Wierzbowska,Nicola Marzari,David Vanderbilt,Ivo Souza,Arash A. Mostofi,Jonathan R. Yates
出处
期刊:Journal of Physics: Condensed Matter [IOP Publishing]
卷期号:32 (16): 165902-165902 被引量:479
标识
DOI:10.1088/1361-648x/ab51ff
摘要

Abstract W annier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of W annier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in W annier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, selected columns of the density matrix) and the ability to calculate new properties (shift currents and Berry-curvature dipole, and a new interface to many-body perturbation theory); performance improvements, including parallelisation of the core code; enhancements in functionality (support for spinor-valued Wannier functions, more accurate methods to interpolate quantities in the Brillouin zone); improved usability (improved plotting routines, integration with high-throughput automation frameworks), as well as the implementation of modern software engineering practices (unit testing, continuous integration, and automatic source-code documentation). These new features, capabilities, and code development model aim to further sustain and expand the community uptake and range of applicability, that nowadays spans complex and accurate dielectric, electronic, magnetic, optical, topological and transport properties of materials.
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