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[Licence| Download | New Version Template] aeak_v2_0.tar.gz(46816 Kbytes) | ||
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Manuscript Title: An updated version of wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions | ||

Authors: Arash A. Mostofi, Jonathan R. Yates, Giovanni Pizzi, Young-Su Lee, Ivo Souza, David Vanderbilt, Nicola Marzari | ||

Program title: wannier90 | ||

Catalogue identifier: AEAK_v2_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 185(2014)2309 | ||

Programming language: Fortran90, perl. | ||

Computer: Any architecture with a Fortran 90 compiler. | ||

Operating system: Linux, Windows, Solaris, AIX, Tru64 Unix, OSX. | ||

Has the code been vectorised or parallelized?: Yes, parallelized using MPI. | ||

RAM: 10 Mb | ||

Keywords: Electronic structure, Density-functional theory, Maximally-localized Wannier functions, Band interpolation, Transport, Berry phase. | ||

PACS: 71.15.-m, 75.15.Ap, 73.22.-f, 31.10.+z. | ||

Classification: 7.3. | ||

External routines: - BLAS (http://www/netlib.org/blas)
- LAPACK (http://www.netlib.org/lapack)
- MPI libraries (optional) for parallel execution
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Does the new version supersede the previous version?: Yes | ||

Nature of problem:Obtaining maximally-localised Wannier functions [2] from a set of Bloch energy bands that may or may not be entangled, and using these Wannier functions to calculate electronic properties of materials. | ||

Solution method:In the case of entangled bands, the optimally-connected subspace of interest is determined by minimising a functional which measures the subspace dispersion across the Brillouin zone. The maximally-localised Wannier functions within this subspace are obtained by subsequent minimisation of a functional that represents the total spread of the Wannier functions in real space. For the case of isolated energy bands only the second step of the procedure is required [3,4]. | ||

Reasons for new version:Addition of new functionality, minor bug fixes, and parallel (MPI) execution for parts of the code. | ||

Summary of revisions:Enhancements include: - Spinor projections
- Improved plotting
- Parallel execution
- Calculation of van der Waals interactions
- Landauer-Buttiker and Boltzmann transport
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Running time:Example calculations run in a few minutes. | ||

References: | ||

[1] | A.A. Mostofi, J.R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt and N. Marzari, "wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions", Comput. Phys. Commun. 178(2008)685 | |

[2] | N. Marzari, A.A. Mostofi, J.R. Yates, I. Souza and D. Vanderbilt, "Maximally-Localised Wannier Functions: Theory and Applications", Rev. Mod. Phys. 84(2012)1419 | |

[3] | N. Marzari and D. Vanderbilt, "Maximally localized generalized Wannier functions for composite energy bands", Phys. Rev. B 56(1997)12847 | |

[4] | I. Souza, N. Marzari and D. Vanderbilt, "Maximally localized Wannier functions for entangled energy bands", Phys. Rev. B 65(2001)035109 |

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