Imperial College London

ProfessorArashMostofi

Faculty of EngineeringDepartment of Materials

Professor of Theory and Simulation of Materials
 
 
 
//

Contact

 

+44 (0)20 7594 8154a.mostofi Website

 
 
//

Location

 

Bessemer B332Royal School of MinesSouth Kensington Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Pizzi:2020:1361-648X/ab51ff,
author = {Pizzi, G and Vitale, V and Arita, R and Bluegel, S and Freimuth, F and Géranton, G and Gibertini, M and Gresch, D and Johnson, C and Koretsune, T and Ibanez, J and Lee, H and Lihm, J-M and Marchand, D and Marrazzo, A and Mokrousov, Y and Mustafa, JI and Nohara, Y and Nomura, Y and Paulatto, L and Ponce, S and Ponweiser, T and Qiao, J and Thöle, F and Tsirkin, SS and Wierzbowska, M and Marzari, N and Vanderbilt, D and Souza, I and Mostofi, AA and Yates, JR},
doi = {1361-648X/ab51ff},
journal = {Journal of Physics: Condensed Matter},
pages = {1--25},
title = {Wannier90 as a community code: new features and applications},
url = {http://dx.doi.org/10.1088/1361-648X/ab51ff},
volume = {32},
year = {2020}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - 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.
AU - Pizzi,G
AU - Vitale,V
AU - Arita,R
AU - Bluegel,S
AU - Freimuth,F
AU - Géranton,G
AU - Gibertini,M
AU - Gresch,D
AU - Johnson,C
AU - Koretsune,T
AU - Ibanez,J
AU - Lee,H
AU - Lihm,J-M
AU - Marchand,D
AU - Marrazzo,A
AU - Mokrousov,Y
AU - Mustafa,JI
AU - Nohara,Y
AU - Nomura,Y
AU - Paulatto,L
AU - Ponce,S
AU - Ponweiser,T
AU - Qiao,J
AU - Thöle,F
AU - Tsirkin,SS
AU - Wierzbowska,M
AU - Marzari,N
AU - Vanderbilt,D
AU - Souza,I
AU - Mostofi,AA
AU - Yates,JR
DO - 1361-648X/ab51ff
EP - 25
PY - 2020///
SN - 0953-8984
SP - 1
TI - Wannier90 as a community code: new features and applications
T2 - Journal of Physics: Condensed Matter
UR - http://dx.doi.org/10.1088/1361-648X/ab51ff
UR - https://iopscience.iop.org/article/10.1088/1361-648X/ab51ff
UR - http://hdl.handle.net/10044/1/75276
VL - 32
ER -