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]
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]
BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
G. Pizzi, D. Volja, B. Kozinsky, M. Fornari, N. Marzari [ARXIV]
Maximally localized Wannier functions: Theory and applications
Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates, Ivo Souza, David Vanderbilt Rev. Mod. Phys. 84, 1419 (2012)
[ONLINE JOURNAL]

Other Wannier-related papers

Pre-prints

Topological phases of Bi(111) bilayer in an external exchange field
Hongbin Zhang, Frank Freimuth, Gustav Bihlmayer, Stefan Blugel, Yuriy Mokrousov [ARXIV]
The bandstructure of gold from many-body perturbation theory
T. Rangel, D. Kecik, P. E. Trevisanutto, G.-M. Rignanese, H. Van Swygenhoven, V. Olevano [ARXIV]
Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities
David D. O'Regan, Mike C. Payne, Arash A. Mostofi [ARXIV]
Electronic structure of LaBr3 from quasi-particle self-consistent GW calculations
Daniel Aberg, Babak Sadigh, Paul Erhart [ARXIV]
Phonon-assisted optical absorption in silicon from first principles
Jesse Noffsinger, Emmanouil Kioupakis, Chris G. Van de Walle, Steven G. Louie, Marvin L. Cohen [ARXIV]
Spin Hall effect in iron-based superconducting materials: An effect of Dirac point
Sudhakar Pandey, Hiroshi Kontani, Dai S. Hirashima, Ryotaro Arita, Hideo Aoki [ARXIV]
Variational Minimization of Orbital-dependent Density Functionals
Cheol-Hwan Park, Andrea Ferretti, Ismaila Dabo, Nicolas Poilvert, Nicola Marzari [ARXIV]
Magnetism and Charge ordering in TMTTF$_2$-PF$_6$ organic crystals
Gianluca Giovannetti, Sanjeev Kumar, Jean-Paul Pouget, Massimo Capone [ARXIV]
Rigorous definition of oxidation states of ions in solids
Sergey V. Levchenko, Lai Jiang, Andrew M. Rappe [ARXIV]

2012

Maximally localized Wannier functions in LaMnO₃ within PBE + U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for e_g perovskites
C Franchini, R Kovacik, M Marsman, S Sathyanarayana Murthy, J He, C Ederer and G Kresse J. Phys.: Condens. Matter 24 235602 (2012) [ONLINE JOURNAL]
Emergence of non-centrosymmetric topological insulating phase in BiTeI under pressure
M.S. Bahramy, B.-J. Yang, R. Arita, N. Nagaosa Nature Communications 3, 679 (2012) [ONLINE JOURNAL]
Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study
Eamonn D. Murray and Giulia Galli Phys. Rev. Lett. 108, 105502 (2012) [ONLINE JOURNAL]
Ab initio Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in Sr$_2$IrO$_4$ and Ba$_2$IrO$_4$
R. Arita, J. Kunes , A.V. Kozhevnikov, A.G. Eguiluz, M. Imada Phys. Rev. Lett. 108, 086403 (2012) [ONLINE JOURNAL]
Collective properties of eutectic ruthenates: Role of nanometric inclusions
Carmine Autieri, Mario Cuoco, and Canio Noce Phys. Rev. B 85, 075126 (2012) [ONLINE JOURNAL]
Topological quantum phase transitions driven by external electric fields in Sb2Te3 thin films
Minsung Kim, Choong H. Kim, Heung-Sik Kim, and Jisoon Ihm PNAS 109, 671 (2012) [ONLINE JOURNAL]
Wannier-based calculation of the orbital magnetization in crystals
M. G. Lopez, David Vanderbilt, T. Thonhauser, Ivo Souza Phys. Rev. B 85, 014435 (2012) [ONLINE JOURNAL]
Squeezing lone pairs: The A17 to A7 pressure-induced phase transition in black phosphorus
Salah Eddine Boulfelfel, Gotthard Seifert, Yuri Grin, and Stefano Leoni Phys. Rev. B 85, 014110 (2012) [ONLINE JOURNAL]
Screened Coulomb interaction of localized electrons in solids from first principles
Bi-Ching Shih, Yubo Zhang, Wenqing Zhang, and Peihong Zhang Phys. Rev. B 85, 045132 (2012) [ONLINE JOURNAL]
Electrically tunable quantum anomalous Hall effect in 5d transition-metal adatoms on graphene
Hongbin Zhang, Cesar Lazo, Stefan Blugel, Stefan Heinze, Yuriy Mokrousov Phys. Rev. Lett. 108, 056802 (2012) [ONLINE JOURNAL]
Nodal versus Nodeless Behaviors of the Order Parameters of LiFeP and LiFeAs Superconductors from Magnetic Penetration-Depth Measurements
K. Hashimoto, S. Kasahara, R. Katsumata, Y. Mizukami, M. Yamashita, H. Ikeda, T. Terashima, A. Carrington, Y. Matsuda, and T. Shibauchi Phys. Rev. Lett. 108, 047003 (2012) [ONLINE JOURNAL]
Optical and electronic properties of Si3N4 and alpha-SiO2
G. Kresse, M. Marsman, L. E. Hintzsche, and E. Flage-Larsen Phys. Rev. B 85, 045205 (2012) [ONLINE JOURNAL]
Bonding and electronic properties of ice at high pressure
B. Militzer International Journal of Quantum Chemistry 112, 314-320 (2012) [ONLINE JOURNAL]

2011

Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation
Henrik Lofas, Anton Grigoriev, Jan Isberg and Rajeev Ahuja AIP Advances 1, 032139 (2011) [ONLINE JOURNAL]
Functionalization of hydrogenated (111) silicon surface with hydrophobic polymer chains
F. Gala and G. Zollo Phys. Rev. B 84, 195323 (2011) [ONLINE JOURNAL]
Electron-phonon coupling in bcc lithium
Timur Bazhirov, Jesse Noffsinger, and Marvin L. Cohen Phys. Rev. B 84, 125122 (2011) [ONLINE JOURNAL]
Metamagnetic Behavior and Kondo Breakdown in Heavy-Fermion CeFePO
S. Kitagawa, H. Ikeda, Y. Nakai, T. Hattori, K. Ishida, Y. Kamihara, M. Hirano, and H. Hosono Phys. Rev. Lett. 107, 277002 (2011) [ONLINE JOURNAL]
Description of Quasi Particle Bands of Ce Compounds Using the Wannier Representation
Takumi Araki and Katsurou Hanzawa Journal of the Physical Society of Japan80 114702 (2011) [ONLINE JOURNAL]
Estimation of Piezoelectric Response Using Maximally Localized Wannier Function and Its Application to the Bismuth-Based Ferroelectric Materials
Yukihiro Okuno and Yukio Sakashita Jpn. J. Appl. Phys. 50 (2011) 10150 [ONLINE JOURNAL]
Electronic correlation effects in superconducting picene from ab initio calculations
Gianluca Giovannetti and Massimo Capone Phys. Rev. B 83, 134508 (2011) [ONLINE JOURNAL]
Optical Response of Relativistic Electrons in the Polar BiTeI Semiconductor
J. S. Lee, G. A. H. Schober, M. S. Bahramy, H. Murakawa, Y. Onose, R. Arita, N. Nagaosa and Y. Tokura Phys. Rev. Lett. 107, 117401 (2011) [ONLINE JOURNAL]
Calculating dispersion interactions using maximally localized Wannier functions
Lampros Andrinopoulos, Nicholas D. M. Hine, and Arash A. Mostofi J. Chem. Phys. 135, 154105 (2011) [ONLINE JOURNAL]
Ab Initio Theory of the Scattering-Independent Anomalous Hall Effect
Jeurgen Weischenberg, Frank Freimuth, Jairo Sinova, Stefan Bleugel, and Yuriy Mokrousov Phys. Rev. Lett. 107, 106601 (2011) [ONLINE JOURNAL]
Chern-Simons orbital magnetoelectric coupling in generic insulators
Sinisa Coh, David Vanderbilt, Andrei Malashevich, and Ivo Souza Phys. Rev. B 83, 085108 (2011) [ONLINE JOURNAL]
Switchable Conductance in Functionalized Carbon Nanotubes via Reversible Sidewall Bond Cleavage
Elise Y. Li, Nicolas Poilvert, and Nicola Marzari ACS Nano 5, 4455 (2011) [ONLINE JOURNAL]
Intercalant and Intermolecular Phonon Assisted Superconductivity in K-Doped Picene
Michele Casula, Matteo Calandra, Gianni Profeta, and Francesco Mauri Phys. Rev. Lett. 107, 137006 (2011) [ONLINE JOURNAL]
Electronic structure and chemical bonding of the electron-poor II-V semiconductors ZnSb and ZnAs
Daryn Benson, Otto F. Sankey, and Ulrich Heaussermann Phys. Rev. B 84, 125211 (2011) [ONLINE JOURNAL]
Automated quantum conductance calculations using maximally-localised Wannier functions
Matthew Shelley, Nicolas Poilvert, Arash A. Mostofi, Nicola Marzari Comp. Phys. Comm. 182, 2174 (2011) [ONLINE JOURNAL]
Wannier functions approach to van der Waals interactions in ABINIT
C. Espejoa, T. Rangel, Y. Pouillond, A.H. Romeroa, X. Gonze Comp. Phys. Comm. (2011) [ONLINE JOURNAL]
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, Steven G. Louie Comp. Phys. Comm. (2011) [ONLINE JOURNAL]
Effect of Hubbard U on the construction of low energy Hamiltonians for LaMnO_3 via maximally localized Wannier functions
Roman Kovacik, Claude Ederer Phys. Rev. B 84, 075118 (2011) [ONLINE JOURNAL]
Origin of giant bulk Rashba splitting: Application to BiTeI
M. S. Bahramy, R. Arita, N. Nagaosa Phys. Rev. B 84, 041202 (2011) [ONLINE JOURNAL]
Emergence of Fully-Gapped $s_{++}$-wave and Nodal d-wave States Mediated by Orbital- and Spin-Fluctuations in Ten-Orbital Model for KFe$_2$Se$_2$
Tetsuro Saito, Seiichiro Onari, Hiroshi Kontani Phys. Rev. B 83, 140512 (2011) [ONLINE JOURNAL]
Pseudospin rotation and valley mixing in electron scattering at graphene edges
Changwon Park, Heejun Yang, Andrew J. Mayne, Gerald Dujardin, Sunae Seo, Young Kuk, Jisoon Ihm, Gunn Kim PNAS vol. 108, no. 46, pp.18622-18625 (2011) [ONLINE JOURNAL]
Charge density wave and superconducting dome in TiSe2 from electron-phonon interaction
Matteo Calandra, Francesco Mauri Phys. Rev. Lett. 106, 196406 (2011) [ONLINE JOURNAL]
Local Electronic Structure around a Single Impurity as a Test of Pairing Symmetry in (K,Tl)Fe$_{x}$Se$_{\rm 2}$ Superconductors
Jian-Xin Zhu, Rong Yu, A. V. Balatsky, Qimiao Si Phys. Rev. Lett. 107, 167002 (2011) [ONLINE JOURNAL]
Multi-orbital Non-Crossing Approximation from maximally localized Wannier functions: the Kondo signature of copper phthalocyanine on Ag (100)
Richard Korytar, Nicolas Lorente J. Phys.: Condens. Matter 23 (2011) 355009 [ONLINE JOURNAL]
Block Spin Ground State and 3-Dimensionality of (K,Tl)Fe$_{1.6}$Se$_2$
Chao Cao, Jianhui Dai Phys. Rev. Lett. 107, 056401 (2011) [ONLINE JOURNAL]
System-size convergence of point defect properties: The case of the silicon vacancy
Fabiano Corsetti, Arash A. Mostofi Phys. Rev. B 84, 035209 (2011) [ONLINE JOURNAL]
Effective Coulomb interaction in transition metals from constrained random-phase approximation
Ersoy Sasioglu, Christoph Friedrich, and Stefan Blugel Phys. Rev. B 83, 121101 (2011) [ONLINE JOURNAL]
Indirect Auger recombination as a cause of efficiency droop in nitride light-emitting diodes
Emmanouil Kioupakis, Patrick Rinke, Kris T. Delaney, and Chris G. Van de Walle Applied Physics Letters 98, 161107 (2011) [ONLINE JOURNAL]
Electric Polarization Field of Phonon Modes Induced by Pressure and Maximally-Localized Wannier Functions in Beryllium Chalcogenides: Theoretical Study
S. Laref and A. Laref J. Phys. Chem. C (2011) [ONLINE JOURNAL]
Local-field and excitonic effects in the optical response of alumina
A. G. Marinopoulos and Myrta Gruning Phys. Rev. B 83,195129 (2011) [ONLINE JOURNAL]
Superconductivity in monolayer Pb on Si(111) from first principles
Jesse Noffsinger and Marvin L. Cohen Solid State Communications 151421 (2011) [ONLINE JOURNAL]
Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts
H. Peelaers, B. Partoens, M. Giantomassi, T. Rangel, E. Goossens, G.-M. Rignanese, X. Gonze, and F. M. Peeters Phys. Rev. B 83, 045306 (2011) [ONLINE JOURNAL]
Electron-phonon coupling and superconductivity in double-walled carbon nanotubes
Jesse Noffsinger and Marvin L. Cohen Phys. Rev. B 83,165420 (2011) [ONLINE JOURNAL]
Electronic Structure of KFe$_2$Se$_2$ from First Principles Calculations
Chao Cao, Jianhui Dai Chinese Phys. Lett. 28, 057402 (2011) [ONLINE JOURNAL]
Electronic Structure and Mott Localization in Iron Deficient TlFe$_{2-x}$Se$_2$ with Superstructures
Chao Cao, Jianhui Dai Phys. Rev. B 83, 193104 (2011) [ONLINE JOURNAL]
Chern-Simons orbital magnetoelectric coupling in generic insulators
Sinisa Coh, David Vanderbilt, Andrei Malashevich, Ivo Souza Phys. Rev. B 83, 085108 (2011) [ONLINE JOURNAL]
The role of spin-flip transitions in the anomalous Hall effect of FePt alloy
Hongbin Zhang, Frank Freimuth, Stefan Blugel, Ivo Souza, Yuriy Mokrousov Phys. Rev. Lett. 106, 117202 (2011) [ONLINE JOURNAL]
First-principles approach to rotational-vibrational frequencies and infrared intensity for H$_2$ adsorbed in nanoporous materials
Lingzhu Kong, Yves J. Chabal, David C. Langreth Phys. Rev. B 83, 121402 (2011) [ONLINE JOURNAL]
Mechanism of ferroelectric instabilities in non d^0 perovskites: LaCrO_3 versus CaMnO_3
Claude Ederer, Tim Harris, Roman Kovacik Phys. Rev. B 83, 054110 (2011) [ONLINE JOURNAL]
Electronic Correlation effects in superconducting picene from ab-initio calculations
Gianluca Giovannetti, Massimo Capone Phys. Rev. B 83, 134508 (2011) [ONLINE JOURNAL]
Hydrogen-induced interactions in vanadium from first-principles calculations
Chuying Ouyang and Young-Su Lee Phys. Rev. B 83, 045111 (2011) [ONLINE JOURNAL]
General DFT + + method implemented with projector augmented waves: electronic structure of SrVO3 and the Mott transition in Ca2-xSrxRuO4
M Karolak, T O Wehling, F Lechermann and A I Lichtenstein J. Phys.: Condens. Matter 23 085601 (2011) [ONLINE JOURNAL]
First-principles study of spontaneous polarization in SrBi2Ta2O9
Hua Ke, Wen Wang, Zhenxing Zheng, Chunliu Tang, Dechang Jia, Zhe Lu and Yu Zhou J. Phys.: Condens. Matter 23 015901 (2011) [ONLINE JOURNAL]
Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts
H. Peelaers, B. Partoens, M. Giantomassi, T. Rangel, E. Goossens, G.-M. Rignanese, X. Gonze, and F. M. Peeters Phys. Rev. B 83, 045306 (2011) [ONLINE JOURNAL]
Possible Three-Dimensional Nodes in the s+/- Superconducting Gap of BaFe2(As1-xPx)2
Katsuhiro Suzuki, Hidetomo Usui, and Kazuhiko Kuroki J. Phys. Soc. Jpn. 80, 013710 (2011) [ONLINE JOURNAL]
Effect of pentagons in sp3 systems on electronic, elastic, and vibrational properties: Case of chiral structures
Damien Connetable Phys. Rev. B 83, 035206 (2011) [ONLINE JOURNAL]

2010

Anisotropic Spin Hall Effect from First Principles
Frank Freimuth, Stefan Blugel, and Yuriy Mokrousov Phys. Rev. Lett. 105, 246602 (2010) [ONLINE JOURNAL]
Quasiparticle electronic structure of bismuth telluride in the GW approximation
Emmanouil Kioupakis, Murilo L. Tiago and Steven G. Louie Phys. Rev. B 82, 245203 (2010) [ONLINE JOURNAL]
Electron-Phonon Renormalization of the Direct Band Gap of Diamond
Feliciano Giustino, Steven G. Louie, and Marvin L. Cohen Phys. Rev. Lett. 105, 265501 (2010) [ONLINE JOURNAL]
Accurate projected augmented wave datasets for BaFe$_2$As$_2$
C. Cao, Y. Wu, R. Hamdan, H.-P. Cheng, New J. Phys. 12 123029 (2010) [ONLINE JOURNAL]
Superconductivity and electron-phonon coupling in lithium at high pressures
Timur Bazhirov, Jesse Noffsinger, and Marvin L. Cohen Phys. Rev. B 82, 184509 (2010) [ONLINE JOURNAL]
Molecular Hydrogen 'Pairing' Interaction in a Metal Organic Framework System with Unsaturated Metal Centers (MOF-74)
Nour Nijem, Jean-Franois Veyan, Lingzhu Kong, Haohan Wu, Yonggang Zhao, Jing Li, David C. Langreth, and Yves J. Chabal J. Am. Chem. Soc. 132,14834 (2010) [ONLINE JOURNAL]
First-principles investigation of the charge-density-wave instability in 1T-TaSe2
Yizhi Ge and Amy Y. Liu Phys. Rev. B 82, 155133 (2010) [ONLINE JOURNAL]
Pressure-induced phase transition in the electronic structure of palladium nitride
Daniel Åberg, Paul Erhart, Jonathan Crowhurst, Joseph M. Zaug, Alexander F. Goncharov, Babak Sadi gh, Phys. Rev. B 82, 104116 (2010) [ONLINE JOURNAL]
Adiabatic and non-adiabatic phonon dispersion in a Wannier function approach
Matteo Calandra, Gianni Profeta, Francesco Mauri, Phys. Rev. B 82, 165111 (2010) [ONLINE JOURNAL]
Electron trapping in substoichiometric germanium oxide
Jan Felix Binder, Peter Broqvist, and Alfredo Pasquarello Appl. Phys. Lett. 97, 092903 (2010) [ONLINE JOURNAL]
Ab initio study of atomic hydrogen diffusion on the clean and hydrogen-terminated Si(001) surface
Jeurgen Wieferink, Peter Kreuger, and Johannes Pollmann Phys. Rev. B 82, 075323 (2010) [ONLINE JOURNAL]
Apical oxygens and correlation strength in electron and hole doped copper oxides
Cedric Weber, Kristjan Haule, Gabriel Kotliar, Phys. Rev. B 82, 125107 (2010) [ONLINE JOURNAL]
EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions
Jesse Noffsinger, Feliciano Giustino, Brad D. Malone, Cheol-Hwan Park, Steven G. Louie, Marvin L. Cohen Comp. Phys. Comm. (2010) [ONLINE JOURNAL]
Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
Jan Kunes, Ryotaro Arita, Philipp Wissgott, Alessandro Toschi, Hiroaki Ikeda, Karsten Held Comp. Phys. Comm. 181, 1888 (2010) [ONLINE JOURNAL]
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, J. Phys.: Condens. Matter 22, 385601 (2010) [ONLINE JOURNAL]
Two-Orbital Model Explains the Higher Transition Temperature of the Single-Layer Hg-Cuprate Superconductor Compared to That of the La-Cuprate Superconductor
Hirofumi Sakakibara, Hidetomo Usui, Kazuhiko Kuroki, Ryotaro Arita, Hideo Aoki, Phys. Rev. Lett. 105, 057003 (2010)[ONLINE JOURNAL]
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]
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]
Half-metallic Antiferromagnet BaCrFeAs2
Shu-Jun Hu, Xiao Hu J. Phys. Chem. C 114, 11614 (2010) [ONLINE JOURNAL]
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]
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]
Free-carrier absorption in nitrides from first principles
Emmanouil Kioupakis, Patrick Rinke, Andre Schleife, Friedhelm Bechstedt, and Chris G. Van de Walle Phys. Rev. B 81, 241201 (2010) [ONLINE JOURNAL]
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]
Electronic correlations in vanadium chalcogenides: BaVSe3 vs. BaVS3
Daniel Grieger, Lewin Boehnke, Frank Lechermann J. Phys.: Condens. Matter 22, 275601 (2010) [ONLINE JOURNAL]
Structures of [Ag₇(SR)₄]⁻ and [Ag₇(DMSA)₄]⁻
Hongjun Xiang, Su-Huai Wei and Xingao Gong, J. Am. Chem. Soc., (2010) [ONLINE JOURNAL]
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]
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]
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]
Phase diagram and Gap anisotropy in Iron-Pnictide Superconductors
H. Ikeda, R. Arita and J. Kunes, Phys. Rev. B 81, 054502 (2010) [ONLINE JOURNAL]
Effective five band analysis on the pressure effect of FeSe
Hidetomo Usui Kazuhiko Kurokia Physica C [ONLINE JOURNAL]
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]
Wannier-function approach to spin excitations in solids
Ersoy Sasioglu, Arno Schindlmayr, Christoph Friedrich, Frank Freimuth, Stefan Bleugel Phys. Rev. B 81, 054434 (2010) [ONLINE JOURNAL]

2009

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]
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]
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]
Effective quasiparticle Hamiltonian based on Lowdin's orthogonalization
R. Sakuma, T. Miyake and F. Aryasetiawan, Phys. Rev. B 80, 235128 (2009) [ONLINE JOURNAL]
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]
ABINIT: First-principles approach to material and nanosystem properties
X. Gonze et al., Comput. Phys. Commun. 180, 2582 (2009) [ONLINE JOURNAL]
Spin Channels in Functionalized Graphene Nanoribbons
G. Cantele, Y.-S. Lee, D. Ninno and N. Marzari, Nano Lett. 9, 3425 (2009) [ONLINE JOURNAL]
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]
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]
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]
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]
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]
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]
Unconventional pairing originating from disconnected Fermi surfaces in the iron-based superconductor
K. Kuroki and H. Aoki Physica C 469 635 (2009) [ONLINE JOURNAL]
Unconventional superconductivity originating from disconnected Fermi surfaces in the iron-based compound
H. Aoki Physia B 404700 (2009) [ONLINE JOURNAL]
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]
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]
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]
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]
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]
Maximally-localized Wannier functions for GW quasiparticles
D. R. Hamann and D. Vanderbilt, Phys. Rev. B 79, 045109 (2009) [ONLINE JOURNAL]

2008

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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
Van der Waals Interactions in DFT Made Easy by Wannier Functions
P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008) [ONLINE JOURNAL]

2007

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]
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]
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]
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]
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]
Electron-Phonon Interaction Using Wannier Functions
F. Giustino, M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007) [ONLINE JOURNAL]

2006

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]