التفاصيل البيبلوغرافية
| العنوان: |
Wannier90 as a community code: new features and applications. |
| المؤلفون: |
Pizzi G; Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland., Vitale V, Arita R, Blügel S, Freimuth F, Géranton G, Gibertini M, Gresch D, Johnson C, Koretsune T, Ibañez-Azpiroz J, Lee H, Lihm JM, Marchand D, Marrazzo A, Mokrousov Y, Mustafa JI, Nohara Y, Nomura Y, Paulatto L, Poncé S, Ponweiser T, Qiao J, Thöle F, Tsirkin SS, Wierzbowska M, Marzari N, Vanderbilt D, Souza I, Mostofi AA, Yates JR |
| المصدر: |
Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2020 Apr 17; Vol. 32 (16), pp. 165902. |
| نوع المنشور: |
Journal Article |
| اللغة: |
English |
| بيانات الدورية: |
Publisher: IOP Pub Country of Publication: England NLM ID: 101165248 Publication Model: Print Cited Medium: Internet ISSN: 1361-648X (Electronic) Linking ISSN: 09538984 NLM ISO Abbreviation: J Phys Condens Matter Subsets: PubMed not MEDLINE; MEDLINE |
| أسماء مطبوعة: |
Original Publication: Bristol, UK : IOP Pub., c1989- |
| مستخلص: |
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. |
| تواريخ الأحداث: |
Date Created: 20191029 Latest Revision: 20200915 |
| رمز التحديث: |
20221213 |
| DOI: |
10.1088/1361-648X/ab51ff |
| PMID: |
31658458 |
| قاعدة البيانات: |
MEDLINE |
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