Wannier90 as a community code: New features and applications

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 PaulattoSamuel Poncé, Thomas Ponweiser, Junfeng Qiao, Florian Thöle, Stepan S. Tsirkin, Małgorzata Wierzbowska, Nicola Marzari, David Vanderbilt, Ivo Souza, Arash A. Mostofi, Jonathan R. Yates

研究成果: Article査読

363 被引用数 (Scopus)

抄録

Wannier90 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 Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 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.

本文言語English
論文番号165902
ジャーナルJournal of Physics Condensed Matter
32
16
DOI
出版ステータスPublished - 2020 4月 17
外部発表はい

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学

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