Wannier90 swMATH ID: 1010 Software Authors: Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee, Ivo Souza, David Vanderbilt, Nicola Marzari Description: wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions. http://cpc.cs.qub.ac.uk/summaries/AEAK_v1_0.html. We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in real space. This is done in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. As a result, wannier90 is independent of the basis set used in the underlying calculation to obtain the Bloch states. Therefore, it may be interfaced straightforwardly to any electronic structure code. The locality of MLWF can be exploited to compute band-structure, density of states and Fermi surfaces at modest computational cost. Furthermore, wannier90 is able to output MLWF for visualisation and other post-processing purposes. Wannier functions are already used in a wide variety of applications. These include analysis of chemical bonding in real space; calculation of dielectric properties via the modern theory of polarisation; and as an accurate and minimal basis set in the construction of model Hamiltonians for large-scale systems, in linear-scaling quantum Monte Carlo calculations, and for efficient computation of material properties, such as the anomalous Hall coefficient. wannier90 is freely available under the GNU General Public License from http://www.wannier.org/. Homepage: http://www.wannier.org/ Programming Languages: Fortran 90, perl. Operating Systems: Linux, Windows, Solaris, AIX, Tru64 Unix, OSX. Keywords: Electronic structure; density-functional theory; Wannier function. Related Software: Quantum Espresso; WIEN2k; XCrySDen; ABINIT; PythTB; VMD; LAPACK; Julia; OpenMx; DCore; VASP; Kwant; VESTA 3; Z2pack; WannierTools; Mathematica; Wien2wannier; Jx; AMULET; Questaal Cited in: 16 Publications Standard Articles 1 Publication describing the Software, including 1 Publication in zbMATH Year Wannier90: A tool for obtaining maximally-localised Wannier functions. Zbl 1196.81033Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su; Souza, Ivo; Vanderbilt, David; Marzari, Nicola 2008 all top 5 Cited by 49 Authors 3 Damle, Anil 3 Levitt, Antoine 3 Lin, Lin 2 Gontier, David 2 Held, Karsten 2 Kuneš, Jan 2 Lee, Young-Su 2 Marzari, Nicola 2 Mostofi, Arash A. 2 Souza, Ivo 2 Toschi, Alessandro 2 Vanderbilt, David 2 Wissgott, Philipp 2 Yates, Jonathan R. 1 Arita, Ryotaro 1 Assmann, E. 1 Blaha, Peter 1 Choi, Sangkook 1 Cohen, Marvin L. 1 Cornean, Horia D. 1 Dias, Alexandre C. 1 Geilhufe, R. Matthias 1 Giustino, Feliciano 1 Han, Myung Joon 1 Hergert, Wolfram 1 Ikeda, Hiroaki 1 Kang, Byungkyun 1 Kim, Taek Jung 1 Koretsune, Takashi 1 Kotliar, Gabriel 1 Kuang, Xueheng 1 Kutepov, Andrey 1 Li, Yonggang 1 Li, Yunhai 1 Louie, Steven G. 1 Malone, Brad D. 1 Monaco, Domenico 1 Noffsinger, Jesse 1 Park, Cheol-Hwan 1 Pizzi, Giovanni 1 Qu, Fanyao 1 Semon, Patrick 1 Silveira, Julian F. R. V. 1 Sim, Jae-Hoon 1 Siraj-Dine, Sami 1 Ying, Lexing 1 Yoon, Hongkee 1 Yuan, Shengjun 1 Zhan, Zhen Cited in 5 Serials 10 Computer Physics Communications 2 Multiscale Modeling & Simulation 1 Journal of Mathematical Physics 1 SIAM Journal on Scientific Computing 1 Annales Henri Poincaré all top 5 Cited in 12 Fields 11 Quantum theory (81-XX) 11 Statistical mechanics, structure of matter (82-XX) 7 Numerical analysis (65-XX) 2 Partial differential equations (35-XX) 1 General and overarching topics; collections (00-XX) 1 Group theory and generalizations (20-XX) 1 Dynamical systems and ergodic theory (37-XX) 1 Calculus of variations and optimal control; optimization (49-XX) 1 Computer science (68-XX) 1 Mechanics of particles and systems (70-XX) 1 Mechanics of deformable solids (74-XX) 1 Optics, electromagnetic theory (78-XX) Citations by Year