WANNIER90

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In publications arising from the use of Wannier90 please cite

Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt and N. Marzari
Comput. Phys. Commun. 178, 685 (2008) [ONLINE JOURNAL]

Papers introducing MLWFs and their applications

• Maximally localized generalized Wannier functions for composite energy bands
  N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997) [ONLINE JOURNAL]
• Maximally localized Wannier functions for entangled energy bands
  I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2002) [ONLINE JOURNAL]
• An introduction to maximally-localized Wannier functions
  N. Marzari, I. Souza and D. Vanderbilt, Psi-K Scientific Highlight of the Month, No. 57 (2003) [PDF]
• Ab initio transport properties of nanostructures from maximally localized Wannier functions
  A. Calzolari, N. Marzari, I. Souza and M. B. Nardelli, Phys. Rev. B 69, 035108 (2004) [ONLINE JOURNAL]
• Band structure and quantum conductance of nanostructures from maximally localized Wannier functions: The case of functionalized carbon nanotubes
  Y. S. Lee, M. B. Nardelli and N. Marzari, Phys. Rev. Lett. 95, 076804 (2005) [ONLINE JOURNAL]
• Spectral and Fermi surface properties from Wannier interpolation
  J. R. Yates, X. Wang, D. Vanderbilt and I. Souza, Phys. Rev. B 75, 195121 (2007) [ONLINE JOURNAL]

Other Wannier-related papers

Pre-prints

• EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions Authors: Jesse Noffsinger, Feliciano Giustino, Brad D. Malone, Cheol-Hwan Park, Steven G. Louie, Marvin L. Cohen [ARXIV]
• Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
  Jan Kunes, Ryotaro Arita, Philipp Wissgott, Alessandro Toschi, Hiroaki Ikeda, Karsten Held [ARXIV]
• Two orbital model explains why the single-layer Hg cuprate have higher superconducting transition temperature than the La cuprate
  Hirofumi Sakakibara, Hidetomo Usui, Kazuhiko Kuroki, Ryotaro Arita, Hideo Aoki [ARXIV]
• Band selection and disentanglement using maximally-localized Wannier functions: the cases of Co impurities in bulk copper and the Cu (111) surface
  R. Korytar, M. Pruneda, J. Junquera, P. Ordejon and N. Lorente, [ARXIV]
• Reliable Electronic and Magnetic Structure for BaFe$_2$As$_2$ using the PAW method
  C. Cao, Y. Wu, R. Hamdan, H.-P. Cheng, [ARXIV]

2010

1. Nanostructural interpretation for elastic softening of amorphous carbon induced by the incorporation of silicon and hydrogen atoms
   Tomohisa Kumagai, Shu Sawai, Junho Choi, Satoshi Izumi, and Takahisa Kato, J. Appl. Phys. 107, 124315 (2010) [ONLINE JOURNAL]
2. Many-particle effects in adsorbed magnetic atoms with easy-axis anisotropy: the case of Fe on CuN/Cu(100) surface
   Rok Zitko, Thomas Pruschke, New J. Phys. 12, 063040 (2010) [ONLINE JOURNAL]
3. Half-metallic Antiferromagnet BaCrFeAs2
   Shu-Jun Hu, Xiao Hu J. Phys. Chem. C 114, 11614 (2010) [ONLINE JOURNAL]
4. Origin of coexisting large Seebeck coefficient and metallic conductivity in the electron doped SrTiO_3 and KTaO_3
   Hidetomo Usui, Shinsuke Shibata, Kazuhiko Kuroki, Phys. Rev. B 81, 205121 (2010) [ONLINE JOURNAL]
5. Calculation of model Hamiltonian parameters for LaMnO_3 using maximally localized Wannier functions
   R. Kovacik and C. Ederer, Phys. Rev. B 81, 245108 (2010) [ONLINE JOURNAL]
6. Free-carrier absorption in nitrides from first principles
   Emmanouil Kioupakis, Patrick Rinke, André Schleife, Friedhelm Bechstedt, and Chris G. Van de Walle Phys. Rev. B 81, 241201 (2010) [ONLINE JOURNAL]
7. Hybrid functionals within the all-electron FLAPW method: implementation and applications of PBE0
   Markus Betzinger, Christoph Friedrich, Stefan Bluegel Phys. Rev. B 81, 195117 (2010) [ONLINE JOURNAL]
8. Electronic correlations in vanadium chalcogenides: BaVSe3 vs. BaVS3
   Daniel Grieger, Lewin Boehnke, Frank Lechermann J. Phys.: Condens. Matter 22, 275601 (2010) [ONLINE JOURNAL]
9. Structures of [Ag₇(SR)₄]⁻ and [Ag₇(DMSA)₄]⁻
   Hongjun Xiang, Su-Huai Wei and Xingao Gong, J. Am. Chem. Soc., (2010) [ONLINE JOURNAL]
10. Phonon dispersion and low energy anomaly in CaC_6
    Matteo D'Astuto, Matteo Calandra, N. Bendiab, G. Loupias, Francesco Mauri, Shuyun Zhou, Jeff Graf, Alessandra Lanzara, N. Emery, C. Herold, P. Lagrange, D. Petitgrand, Moritz Hoesch, Phys. Rev. B81, 104519 (2010) [ONLINE JOURNAL]
11. Strain effect on quantum conductance of graphene nanoribbons from maximally localized Wannier functions
    R. Rasuli, H. Rafil-Tabar, A. Iraji zad Phys. Rev. B 81, 125409 (2010) [ONLINE JOURNAL]
12. Spin-Orbit Strength Driven Crossover between Intrinsic and Extrinsic Mechanisms of the Anomalous Hall Effect in the Epitaxial L10-Ordered Ferromagnets FePd and FePt
    K. M. Seemann, Y. Mokrousov, A. Aziz, J. Miguel, F. Kronast, W. Kuch, M. G. Blamire, A. T. Hindmarch, B. J. Hickey, I. Souza, and C. H. Marrows Phys. Rev. Lett. 104, 076402 (2010) [ONLINE JOURNAL]
13. Phase diagram and Gap anisotropy in Iron-Pnictide Superconductors
    H. Ikeda, R. Arita and J. Kunes, Phys. Rev. B 81, 054502 (2010) [ONLINE JOURNAL]
14. Effective five band analysis on the pressure effect of FeSe
    Hidetomo Usui Kazuhiko Kurokia Physica C [ONLINE JOURNAL]
15. Structural and Electronic Properties of the Hydrogenated ZrCr2 Laves Phases
    H. J. P. van Midden, A. Prodan, E. Zupani, R. itko, S. S. Makridis and A. K. Stubos J. Phys. Chem. C 114, 4221 - 4227 (2010) [ONLINE JOURNAL]
16. Wannier-function approach to spin excitations in solids
    Ersoy Sasioglu, Arno Schindlmayr, Christoph Friedrich, Frank Freimuth, Stefan Blügel Phys. Rev. B 81, 054434 (2010) [ONLINE JOURNAL]

2009

1. Pnictogen height as a possible switch between high- Tc nodeless and low-Tc nodal pairings in the iron-based superconductors
   K. Kuroki, H. Usui, S. Onari, R. Arita and H. Aoki, Phys. Rev. B 79, 224511 (2009) [ONLINE JOURNAL]
2. Is Fermi-Surface Nesting the Origin of Superconductivity in Iron Pnictides?: A FluctuationExchange-Approximation Study
   R. Arita and H. Ikeda, J. Phys. Soc. Jpn 78, 113707 (2009) [ONLINE JOURNAL]
3. Orientation Dependence of the Intrinsic Anomalous Hall Effect in hcp Cobalt
   E. Roman, Y. Mokrousov and I. Souza, Phys. Rev. Lett. 103, 097203 (2009) [ONLINE JOURNAL]
4. Effective quasiparticle Hamiltonian based on Lowdin's orthogonalization
   R. Sakuma, T. Miyake and F. Aryasetiawan, Phys. Rev. B 80, 235128 (2009) [ONLINE JOURNAL]
5. Self-doping in boron sheets from first principles: A route to structural design of metal boride nanostructures
   H. Tang and S. Ismail-Beigi, Phys. Rev. B 80, 134113 (2009) [ONLINE JOURNAL]
6. ABINIT: First-principles approach to material and nanosystem properties
   X. Gonze et al., Comput. Phys. Commun. 180, 2582 (2009) [ONLINE JOURNAL]
7. Spin Channels in Functionalized Graphene Nanoribbons
   G. Cantele, Y.-S. Lee, D. Ninno and N. Marzari, Nano Lett. 9, 3425 (2009) [ONLINE JOURNAL]
8. Electronic Structure and Transport Properties of Ternary Skutterudite: CoX3/2Y3/2
   D. Volja, M. Fornari, B. Kozinsky and N. Marzari in MATERIALS AND DEVICES FOR THERMAL-TO-ELECTRIC ENERGY CONVERSION (2009) [ONLINE JOURNAL]
9. Phase diagram of Sr on Si(001): A first-principles study
   K. Garrity and S. Ismail-Beigi, Phys. Rev. B 80, 085306 (2009) [ONLINE JOURNAL]
10. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
    P. Giannozzi et al., J. Phys. Cong. Matt. 21, 395502 (2009) [ONLINE JOURNAL]
11. First-principles study for low-spin LaCoO3 with a structurally consistent Hubbard U
    H. Hsu, K. Umemoto, M. Cococcioini and R. Wentzcovitch, Phys. Rev. B 79, 125124 (2009) [ONLINE JOURNAL]
12. Imperfect Crystal and Unusual Semiconductor: Boron, a Frustrated Element
    T. Ogitsu, F. Gygi, J. Reed, Y. Motome, E. Schwegler and G. Galli, JACS 131, 1903 (2009) [ONLINE JOURNAL]
13. Unconventional pairing originating from disconnected Fermi surfaces in the iron-based superconductor
    K. Kuroki, S. Onari, R. Arita, H. Usui, Y. Tanaka, H. Kontani and H. Aoki New J. Phys. 11 025017 (2009) [ONLINE JOURNAL]
14. Unconventional pairing originating from disconnected Fermi surfaces in the iron-based superconductor
    K. Kuroki and H. Aoki Physica C 469 635 (2009) [ONLINE JOURNAL]
15. Unconventional superconductivity originating from disconnected Fermi surfaces in the iron-based compound
    H. Aoki Physia B 404700 (2009) [ONLINE JOURNAL]
16. Giant flexoelectric effect in two-dimensional boron-nitride sheets
    I. Naumov, A. M. Bratkovsky and V. Ranjan Phys. Rev. Lett. 102 217601 (2009) [ONLINE JOURNAL]
17. Origin of superconductivity in boron-doped silicon carbide from first principles
    J. Noffsinger, F. Giustino, S. G. Louie and M. L. Cohen, Phys. Rev. B 79, 104511 (2009) [ONLINE JOURNAL]
18. First-principles study on the origin of large thermopower in hole-doped LaRhO₃ and CuRhO₂
    H. Usui, R. Arita and K. Kuroki, J. Phys. Cond. Mat. 21, 064223 (2009) [ONLINE JOURNAL]
19. Study on the origin of large thermopower in hole doped LaRhO3 based on ab-initio downfolding
    H. Usui, K. Kuroki and R. Arita J. Phys.: Conf. Ser. 150, 022095 (2009) [ONLINE JOURNAL]
20. First-Principles Study of Electron Linewidths in Graphene
    C.-H. Park, F. Giustino, C. D. Spataru, M. L. Cohen and S. G. Louie, Phys. Rev. Lett. 102, 076803 (2009) [ONLINE JOURNAL]
21. Maximally-localized Wannier functions for GW quasiparticles
    D. R. Hamann and D. Vanderbilt, Phys. Rev. B 79, 045109 (2009) [ONLINE JOURNAL]

2008

1. Proximity of antiferromagnetism and superconductivity in LaFeAsO_1-xF_x: Effective Hamiltonian from ab initio studies
   C. Cao, P. J. Hirschfeld and H. P. Cheng, Phys. Rev. B 77, 220506 (2008) [ONLINE JOURNAL]
2. Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
   B. Amadon, F. Lechermann, A. Georges, F. Jollet, T. O. Wehling and A. I. Lichtenstein, Phys. Rev. B 77, 205112 (2008) [ONLINE JOURNAL]
3. Electron-Phonon Interactions in Graphene, Bilayer Graphene, and Graphite
   Cheol-Hwan Park, Feliciano Giustino, Marvin L. Cohen and Steven G. Louie, Nano Lett. 8 4229 (2008) [ONLINE JOURNAL]
4. Van Hove singularity and apparent anisotropy in the electron-phonon interaction in graphene
   C.-H. Park, F. Giustino, J. L. McChesney, A. Bostwick, T. Ohta, E. Rotenberg, M. L. Cohen and S. G. Louie, Phys. Rev. B 77, 113410 (2008) [ONLINE JOURNAL]
5. Bandwidth and Fermi surface of iron oxypnictides: Covalency and sensitivity to structural changes
   Veronica Vildosola, Leonid Pourovskii, Ryotaro Arita, Silke Biermann, and Antoine Georges, Phys. Rev. B 78, 064518 (2008) [ONLINE JOURNAL]
6. First-principles study of benzene adsorption on the SiC(001)-(3x2) surface
   J. Wieferink, P. Kruger and J. Pollmann, Phys. Rev. B 78, 165315 (2008) [ONLINE JOURNAL]
7. Optical weights and waterfalls in doped charge-transfer insulators: A local density approximation and dynamical mean-field theory study of La_2xSr_xCuO₄
   C. Weber, K. Haule and G. Kotliar, Phys. Rev. B 78, 134519 (2008) [ONLINE JOURNAL]
8. Unconventional pairing originating from disconnected Fermi surfaces in superconducting LaFeAsO_1-xF_x
   K. Kuroki, S. Onari, R. Arita, H. Usui, Y. Tanaka, H. Kontani and H. Aoki, Phys. Rev. Lett. 101, 087004 (2008) [ONLINE JOURNAL]
9. Electronic Structure and Electron Correlation in LaFeAsO_1-xF_x and LaFePO_1-xF_x
   W. Malaeb, T. Yoshida, T. Kataoka, A. Fujimori, M. Kubota, K. Ono, H. Usui, K. Kuroki, R. Arita, H. Aoki, Y. Kamihara, M. Hirano and H. Hosono J. Phys. Soc. Jpn. 77, 093714 (2008) [ONLINE JOURNAL]
10. Cycloadditions to Control Bond Breaking in Naphthalenes, Fullerenes, and Carbon Nanotubes: A First-Principles Study
    Y.-S. Lee and N. Marzari, J. Phys. Chem. C 112, 4480 (2008) [ONLINE JOURNAL]
11. Maximally localized Wannier functions within the FLAPW formalism
    F. Freimuth, Y. Mokrousov, D. Wortmann S. Heinze and S. Blugel, Phys. Rev. B 78, 035120 (2008) [ONLINE JOURNAL]
12. Magnetically-Induced Ferroelectricity in Orthorhombic Manganites: Microscopic Origin and Chemical Trends
    K. Yamauchi, F. Freimuth, S. Blugel and S. Picozzi, Phys. Rev. B 78, 014403 (2008) [ONLINE JOURNAL]
13. Proximity of antiferromagnetism and superconductivity in LaFeAsO_1-xF_x: Effective Hamiltonian from ab initio studies
    C. Cao, P. J. Hirschfeld and H.-P. Cheng, Phys. Rev. B 77, 220506(R) (2008) [ONLINE JOURNAL]
14. Plane-Wave Based Electronic Structure Calculations for Correlated Materials Using Dynamical Mean-Field Theory and Projected Local Orbitals
    B. Amadon, F. Lechermann, A. Georges, F. Jollet, T. O. Wehling and A. I. Lichtenstein, Phys. Rev. B 77, 205112 (2008) [ONLINE JOURNAL]
15. First-principles study of superconductivity and Fermi-surface nesting in ultrahard transition metal carbides
    J. Noffsinger, F. Giustino, S. G. Louie and M. L. Cohen, Phys. Rev. B 77, 180507(R) (2008) [ONLINE JOURNAL]
16. Small phonon contribution to the photoemission kink in the copper oxide superconductors
    F. Giustino, M. L. Cohen and S. G. Louie, Nature 452, 975 (2008) [ONLINE JOURNAL]
17. Van der Waals Interactions in DFT Made Easy by Wannier Functions
    P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008) [ONLINE JOURNAL]

2007

1. Velocity Renormalzation and Carrier Lifetime in Graphene from the Electron-Phonon Interaction
   C.-H. Park, F. Giustino, M. L. Cohen and S. G. Louie, Phys. Rev. Lett. 99, 086804 (2007) [ONLINE JOURNAL]
2. Electron-Phonon Interaction via Electronic and Lattice Wannier Functions: Superconductivity in Boron-Doped Diamond Reexamined
   F. Giustino, J. R. Yates, I. Souza, M. L. Cohen and S. G. Louie, Phys. Rev. Lett. 98, 047005 (2007) [ONLINE JOURNAL]
3. Initial/Final State Selection of the Spin Polarization in Electron Tunneling across an Epitaxial Fe/GaAs(001) Interface
   H. Kurebayashi, S. J. Steinmuller, J. B. Laloe, T. Trypiniotis, S. Easton, A. Ionescu, J. R. Yates and J. A. C. Bland, App. Phys. Lett. 91, 102114 (2007) [ONLINE JOURNAL]
4. Van Hove Singularity and Apparent Anisotropy in the Electron-Phonon Interaction in Graphene
   C.-H. Park, F. Giustino, J. L. McChesney, A. Bostwick, T. Ohta, E. Rotenberg, M. L. Cohen and S. G. Louie, Phys. Rev. B 77, 113410 (2007) [ONLINE JOURNAL]
5. Fermi-Surface Calculation of the Anomalous Hall Conductivity
   X. Wang, D. Vanderbilt, J. R. Yates and I. Souza, Phys. Rev. B 76, 195109 (2007) [ONLINE JOURNAL]
6. Electron-Phonon Interaction Using Wannier Functions
   F. Giustino, M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007) [ONLINE JOURNAL]

2006

1. Dynamical Mean-Field Theory Using Wannier Functions: A Flexible Route to Electronic Structure Calculations of Strongly Correlated Materials
   F. Lechermann, A. Georges, A. Poteryaev, S. Biermann, M. Posternak, A. Yamasaki and O. K. Andersen, Phys. Rev. B 74, 125120 (2006) [ONLINE JOURNAL]