Wannier90 as a community code: new features and applications

被引：1444

作者：

Pizzi, Giovanni ^{[1
,2
]}

Vitale, Valerio ^{[3
,4
,5
,6
]}

Arita, Ryotaro ^{[7
,8
]}

Bluegel, Stefan ^{[9
,10
,11
]}

Freimuth, Frank ^{[9
,10
,11
]}

Geranton, Guillaume ^{[9
,10
,11
]}

Gibertini, Marco ^{[1
,2
,12
]}

Gresch, Dominik ^{[13
]}

Johnson, Charles ^{[4
,5
]}

Koretsune, Takashi ^{[14
,15
]}

Ibanez-Azpiroz, Julen ^{[16
]}

Lee, Hyungjun ^{[17
,18
]}

Lihm, Jae-Mo ^{[19
,20
]}

Marchand, Daniel ^{[21
]}

Marrazzo, Antimo ^{[1
,2
]}

Mokrousov, Yuriy ^{[9
,10
,11
,22
]}

Mustafa, Jamal, I ^{[23
]}

Nohara, Yoshiro ^{[24
]}

Nomura, Yusuke ^{[7
]}

Paulatto, Lorenzo ^{[25
]}

Ponce, Samuel ^{[26
]}

Ponweiser, Thomas ^{[27
]}

Qiao, Junfeng ^{[28
]}

Thoele, Florian ^{[29
]}

Tsirkin, Stepan S. ^{[16
,30
]}

Wierzbowska, Malgorzata ^{[31
]}

Marzari, Nicola ^{[1
,2
]}

Vanderbilt, David ^{[32
]}

Souza, Ivo ^{[16
,33
]}

Mostofi, Arash A. ^{[4
,5
,6
]}

Yates, Jonathan R. ^{[26
]}

机构：

[1] Ecole Polytech Fed Lausanne, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland

[2] Ecole Polytech Fed Lausanne, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerland

[3] Univ Cambridge, Cavendish Lab, Dept Phys, Cambridge CB3 OHE, England

[4] Imperial Coll London, Dept Mat, London SW7 2AZ, England

[5] Imperial Coll London, Dept Phys, London SW7 2AZ, England

[6] Imperial Coll London, Thomas Young Ctr Theory & Simulat Mat, London SW7 2AZ, England

[7] RIKEN Ctr Emergent Matter Sci, 2-1 Hirosawa, Wako, Saitama 3510198, Japan

[8] Univ Tokyo, Dept Appl Phys, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1138656, Japan

[9] Forschungszentrum Julich, Peter Grunberg Inst, D-52425 Julich, Germany

[10] Forschungszentrum Julich, Inst Adv Simulat, D-52425 Julich, Germany

[11] JARA, D-52425 Julich, Germany

[12] Univ Geneva, Dept Quantum Matter Phys, Geneva, Switzerland

[13] Swiss Fed Inst Technol, Zurich, Switzerland

[14] Tohoku Univ, Dept Phys, Sendai, Miyagi, Japan

[15] JST PRESTO, Kawaguchi, Saitama, Japan

[16] Univ Basque Country, Ctr Fis Mat, E-20018 San Sebastian, Spain

[17] Ecole Polytech Fed Lausanne, Inst Phys, CH-1015 Lausanne, Switzerland

[18] Korea Inst Adv Study, Hoegiro 85, Seoul 02455, South Korea

[19] Seoul Natl Univ, Dept Phys, Seoul 08826, South Korea

[20] Seoul Natl Univ, Ctr Theoret Phys, Seoul 08826, South Korea

[21] Ecole Polytech Fed Lausanne, Lab Multiscale Mech Modeling LAMMM, Lausanne, Switzerland

[22] Jonannes Gutenberg Univ, Inst Phys, D-55099 Mainz, Germany

[23] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA

[24] ASMS Co Ltd, Shinagawa Ku, 1-7-11 Higashi Gotanda, Tokyo 1410022, Japan

[25] Sorbonne Univ, IMPMC, CNRS, UMR 7590, Case 115,4 Pl Jussieu, F-75252 Paris 05, France

[26] Univ Oxford, Dept Mat, Parks Rd, Oxford OX1 3PH, England

[27] Johannes Kepler Univ Linz, RISC, Altenberger Str 69, A-4040 Linz, Austria

[28] Beihang Univ, Sch Microelect, Fert Beijing Inst, BDBC, Beijing, Peoples R China

[29] Swiss Fed Inst Technol, Mat Theory, Wolfgang Pauli Str 27, CH-8093 Zurich, Switzerland

[30] Univ Zurich, Dept Phys, Wintherthurerstr 190, CH-8057 Zurich, Switzerland

[31] Polish Acad Sci, Inst High Pressure Phys, Sokolowska St 29-37, PL-01142 Warsaw, Poland

[32] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

[33] Ikerbasque Fdn, E-48013 Bilbao, Spain

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2020年 / 32卷 / 16期

基金：

新加坡国家研究基金会; 瑞士国家科学基金会;

关键词：

Wannier functions; band structure interpolation; local orbitals; real-space methods; electronic structure; Wannier orbitals; density-functional theory; TOTAL-ENERGY CALCULATIONS; SPIN POLARIZATION; PSEUDOPOTENTIALS; SEMICONDUCTORS; ELECTRONS; DYNAMICS; CRYSTAL; FIELDS; TOOL;

D O I：

10.1088/1361-648X/ab51ff

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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.

引用

页数：25

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