Maximally localized Wannier functions: Theory and applications

Marzari, Nicola, Mostofi, Arash A., Yates, Jonathan R., Souza, Ivo, Vanderbilt, David·2012·Reviews of Modern Physics

Cites (524)

Items 201–400 of 524

  1. Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials
    Frank Lechermann, Antoine Georges, A. I. Poteryaev · 2006 · Physical Review B
  2. Velocity Renormalization and Carrier Lifetime in Graphene from the Electron-Phonon Interaction
    Cheol-Hwan Park, Feliciano Giustino, Marvin L. Cohen, Steven G. Louie · 2007 · Physical Review Letters
  3. A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems
    Daniel Sebastiani, Michele Parrinello · 2001 · The Journal of Physical Chemistry A
  4. Why are insulators insulating and metals conducting?
    Raffaele Resta · 2002 · Journal of Physics Condensed Matter
  5. Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes
    Young‐Su Lee, Marco Buongiorno Nardelli, Nicola Marzari · 2005 · Physical Review Letters
  6. Local-MP2 electron correlation method for nonconducting crystals
    Cesare Pisani, Maurizio Maria Busso, Gabriella Capecchi · 2005 · The Journal of Chemical Physics
  7. First Principles Study of Propene Polymerization in Ziegler−Natta Heterogeneous Catalysis
    Mauro Boero, Michele Parrinello, Stephan Hüffer · 2000 · Journal of the American Chemical Society
  8. Order- N implementation of exact exchange in extended insulating systems
    Xifan Wu, Annabella Selloni, Roberto Car · 2009 · Physical Review B
  9. A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations
    Claudio Marcelo Zicovich-Wilson, Roberto Dovesi, Victor R. Saunders · 2001 · The Journal of Chemical Physics
  10. Phonon-Assisted Optical Absorption in Silicon from First Principles
    Jesse Noffsinger, Emmanouil Kioupakis, Chris G. Van de Walle, Steven G. Louie, Marvin L. Cohen · 2012 · Physical Review Letters
  11. Cold bosons in optical lattices
    Vyacheslav I. Yukalov · 2009 · Laser Physics
  12. Electrical polarization and orbital magnetization: the modern theories
    Raffaele Resta · 2010 · Journal of Physics Condensed Matter
  13. Density Localization of Atomic and Molecular Orbitals. I
    Wolfgang von Niessen · 1972 · The Journal of Chemical Physics
  14. Small phonon contribution to the photoemission kink in the copper oxide superconductors
    Feliciano Giustino, Marvin L. Cohen, Steven G. Louie · 2008 · Nature
  15. A B I NITIO M OLECULAR D YNAMICS WITH D ENSITY F UNCTIONAL T HEORY
    John S. Tse · 2002 · Annual Review of Physical Chemistry
  16. Orbital magnetoelectric coupling in band insulators
    Essin, Andrew M., Turner, Ari M., Moore, Joel E., Vanderbilt, David · 2010 · Physical Review B
  17. Electric displacement as the fundamental variable in electronic-structure calculations
    Massimiliano Stengel, Nicola A. Spaldin, David Vanderbilt · 2009 · Nature Physics
  18. Dissociation of Water under Pressure
    Eric Schwegler, Giulia Galli, François Gygi · 2001 · Physical Review Letters
  19. Structural Phase Transitions in Perovskite-Type Crystals
    H. Thomas, K. A. Müller · 1968 · Physical Review Letters
  20. Orthogonal Orbitals and Generalized Wannier Functions
    J. des Cloizeaux · 1963 · Physical Review
  21. Exponential Decay Properties of Wannier Functions and Related Quantities
    Lixin He, David Vanderbilt · 2001 · Physical Review Letters
  22. 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 · 2010 · Physical Review Letters
  23. Role of covalent bonding in the polarization of perovskite oxides: The case of KNbO3
    M. Posternak, Raffaele Resta, A. Baldereschi · 1994 · Physical review. B, Condensed matter
  24. Localization, hopping, and diffusion of electrons in molten salts
    Annabella Selloni, Paolo Carnevali, Roberto Car · 1987 · Physical Review Letters
  25. A first principles molecular dynamics simulation of the hydrated magnesium ion
    Felice C. Lightstone, Eric Schwegler, Randolph Q. Hood, François Gygi, Giulia Galli · 2001 · Chemical Physics Letters
  26. Electron−Phonon Interactions in Graphene, Bilayer Graphene, and Graphite
    Cheol-Hwan Park, Feliciano Giustino, Marvin L. Cohen, Steven G. Louie · 2008 · Nano Letters
  27. Dipolar Correlations and the Dielectric Permittivity of Water
    Manu Sharma, Raffaele Resta, Roberto Car · 2007 · Physical Review Letters
  28. Self-doping in boron sheets from first principles: A route to structural design of metal boride nanostructures
    Hui Tang, Sohrab Ismail‐Beigi · 2009 · Physical Review B
  29. Car–Parrinello molecular dynamics simulation of the hydrated calcium ion
    Imre Bakó, Jürg Hutter, G. Pálinkás · 2002 · The Journal of Chemical Physics
  30. An Algorithm for Simultaneous Orthogonal Transformation of Several Positive Definite Symmetric Matrices to Nearly Diagonal Form
    Bernhard N. Flury, Walter Gautschi · 1986 · SIAM Journal on Scientific and Statistical Computing
  31. First-Principles Molecular-Dynamics Simulations of a Hydrated Electron in Normal and Supercritical Water
    Mauro Boero, Michele Parrinello, Kiyoyuki Terakura · 2003 · Physical Review Letters
  32. Electron-Phonon Interaction via Electronic and Lattice Wannier Functions: Superconductivity in Boron-Doped Diamond Reexamined
    Feliciano Giustino, Jonathan R. Yates, Ivo Souza · 2007 · Physical Review Letters
  33. Insulator/Chern-insulator transition in the Haldane model
    Timo Thonhauser, David H. Vanderbilt · 2006 · Physical Review B
  34. Fermi-surface calculation of the anomalous Hall conductivity
    Xinjie Wang, David H. Vanderbilt, Jonathan R. Yates, Ivo Souza · 2007 · Physical Review B
  35. Nonorthogonal generalized Wannier function pseudopotential plane-wave method
    Chris‐Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes · 2002 · Physical review. B, Condensed matter
  36. Maximally localized Wannier functions within the FLAPW formalism
    Frank Freimuth, Yuriy Mokrousov, Daniel Wortmann · 2008 · Physical Review B
  37. Theory of a Structural Phase Transition in Perovskite-Type Crystals
    Erling Pytte, J. Feder · 1969 · Physical Review
  38. A Quantum Variational Calculation for HCHO
    J. M. Foster, Samuel Francis Boys · 1960 · Reviews of Modern Physics
  39. Electronic Structure of Wet DNA
    Francesco Luigi Gervasio, Paolo Carloni, Michele Parrinello · 2002 · Physical Review Letters
  40. Hydrogen Bonding and Dipole Moment of Water at Supercritical Conditions: A First-Principles Molecular Dynamics Study
    Mauro Boero, Kiyoyuki Terakura, Tamio Ikeshoji · 2000 · Physical Review Letters
  41. Decay properties of the finite-temperature density matrix in metals
    Stefan Goedecker · 1998 · Physical review. B, Condensed matter
  42. Towards Very Large-Scale Electronic-Structure Calculations
    Stefano Baroni, Paolo Giannozzi · 1992 · Europhysics Letters (EPL)
  43. Intermolecular Dynamical Charge Fluctuations in Water: A Signature of the H-Bond Network
    Manu Sharma, Raffaele Resta, Roberto Car · 2005 · Physical Review Letters
  44. Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides
    Marie‐Pierre Gaigeot, Michaël Martinez, Rodolphe Vuilleumier · 2007 · Molecular Physics
  45. Theory of orbital magnetoelectric response
    Malashevich, Andrei, Souza, Ivo, Coh, Sinisa, Vanderbilt, David · 2010 · New Journal of Physics
  46. Triviality of Bloch and Bloch–Dirac Bundles
    Gianluca Panati · 2007 · Annales Henri Poincaré
  47. Electron localization in the insulating state: Application to crystalline semiconductors
    Claudia Sgiarovello, Maria Peressi, Raffaele Resta · 2001 · Physical review. B, Condensed matter
  48. Conductance of carbon nanotubes with disorder: A numerical study
    M. P. Anantram, T. R. Govindan · 1998 · Physical review. B, Condensed matter
  49. Adiabatic and nonadiabatic phonon dispersion in a Wannier function approach
    Matteo Calandra, Gianni Profeta, Francesco Mauri · 2010 · Physical Review B
  50. Insulating Ferromagnetism in La4Ba2Cu2O10 : AnAb InitioWannier Function Analysis
    Wei Ku, Helge Rosner, Warren E. Pickett · 2002 · Physical Review Letters
  51. Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations
    Marie‐Pierre Gaigeot, Rodolphe Vuilleumier, Michiel Sprik · 2005 · Journal of Chemical Theory and Computation
  52. Linear-Scaling Quantum Monte Carlo Calculations
    Andrew Williamson, Randolph Q. Hood, Jeffrey C. Grossman · 2001 · Physical Review Letters
  53. Ab Initio Infrared Absorption Study of the Hydrogen-Bond Symmetrization in Ice
    Marco Bernasconi, Pier Luigi Silvestrelli, Michele Parrinello · 1998 · Physical Review Letters
  54. Dichroic f -sum rule and the orbital magnetization of crystals
    Ivo Souza, David Vanderbilt · 2008 · Physical Review B
  55. Maximally localized Wannier functions in LaMnO3within PBE +U, hybrid functionals and partially self-consistent GW: an efficient route to constructab initiotight-binding parameters for egperovskites
    Cesare Franchini, Roman Kováčik, Martijn Marsman · 2012 · Journal of Physics Condensed Matter
  56. Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex
    Douglas J. Tobias, Pavel Jungwirth, Michele Parrinello · 2001 · The Journal of Chemical Physics
  57. Electrostatics in periodic boundary conditions and real-space corrections
    Ismaïla Dabo, Boris Kozinsky, Nicholas Singh-Miller, Nicola Marzari · 2008 · Physical Review B
  58. Cycloaddition Functionalizations to Preserve or Control the Conductance of Carbon Nanotubes
    Young‐Su Lee, Nicola Marzari · 2006 · Physical Review Letters
  59. An ab initio study of water molecules in the bromide ion solvation shell
    Simone Raugei, Michael Lawrence Klein · 2002 · The Journal of Chemical Physics
  60. Order-Nmethods in self-consistent density-functional calculations
    W. Hierse, Ellen B. Stechel · 1994 · Physical review. B, Condensed matter
  61. Linear-scaling density-functional-theory technique: The density-matrix approach
    Eduardo R. Hernandez, Michael J. Gillan, C. M. Goringe · 1996 · Physical review. B, Condensed matter
  62. Theory of atomic-scale dielectric permittivity at insulator interfaces
    Feliciano Giustino, Alfredo Pasquarello · 2005 · Physical Review B
  63. Polarizability of the nitrate anion and its solvation at the air/water interface
    Salvador, Pedro, Curtis, Joseph E., Tobias, Douglas J., Jungwirth, Pavel · 2003 · Physical Chemistry Chemical Physics
  64. Linear-response calculations of electron-phonon interactions
    Sergey Yu. Savrasov, D.Yu. Savrasov, O. K. Andersen · 1994 · Physical Review Letters
  65. Chloride Anion on Aqueous Clusters, at the Air−Water Interface, and in Liquid Water: Solvent Effects on Cl- Polarizability
    Pavel Jungwirth, Douglas J. Tobias · 2001 · The Journal of Physical Chemistry A
  66. Water at supercritical conditions: A first principles study
    Mauro Boero, Kiyoyuki Terakura, Tamio Ikeshoji · 2001 · The Journal of Chemical Physics
  67. Quasiparticle effects in the bulk and surface-state bands of Bi 2 Se 3 and Bi 2 Te 3 topological insulators
    Oleg V. Yazyev, Emmanouil Kioupakis, Joel E. Moore, Steven G. Louie · 2012 · Physical Review B
  68. Electronic structures and surface states of the topological insulator Bi1−xSbx
    2009
  69. Discrete potential theory
    R. J. Duffin · 1953 · Duke Mathematical Journal
  70. Structure and Dynamics of the Aqueous Liquid−Vapor Interface: A Comprehensive Particle-Based Simulation Study
    I-Feng William Kuo, Christopher J. Mundy, Becky L. Eggimann · 2006 · The Journal of Physical Chemistry B
  71. Free-carrier absorption in nitrides from first principles
    Emmanouil Kioupakis, Patrick Rinke, André Schleife · 2010 · Physical Review B
  72. Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
    Dmitry M. Korotin, Anton Kozhevnikov, Sergey L. Skornyakov · 2008 · The European Physical Journal B
  73. Molecular transport calculations with Wannier functions
    Kristian Sommer Thygesen, Karsten W. Jacobsen · 2005 · Chemical Physics
  74. Screening of Coulomb interactions in transition metals
    Igor V. Solovyev, Masatoshi Imada · 2005 · Physical Review B
  75. Ab Initio Molecular Dynamics-Based Assignment of the Protonation State of Pepstatin A/HIV-1 Protease Cleavage Site
    Stefano Piana, Daniel Sebastiani, Paolo Carloni · 2001 · Journal of the American Chemical Society
  76. Imperfect Crystal and Unusual Semiconductor: Boron, a Frustrated Element
    Tadashi Ogitsu, François Gygi, John Reed · 2009 · Journal of the American Chemical Society
  77. Combining DFT and many-body methods to understand correlated materials
    Igor V. Solovyev · 2008 · Journal of Physics Condensed Matter
  78. O ( N ) real-space method for ab initio quantum transport calculations: Application to carbon nanotube–metal contacts
    Marco Buongiorno Nardelli, Jean‐Luc Fattebert, J. Bernholc · 2001 · Physical review. B, Condensed matter
  79. Optimal representation of the polarization propagator for large-scale GW calculations
    Paolo Umari, Geoffrey Stenuit, Stefano Baroni A · 2009 · Physical Review B
  80. Maximally localized Wannier functions for simulations with supercells of general symmetry
    Pier Luigi Silvestrelli · 1999 · Physical review. B, Condensed matter
  81. Benchmark density functional theory calculations for nanoscale conductance
    Mikkel Strange, Iben S. Kristensen, Kristian Sommer Thygesen · 2008 · The Journal of Chemical Physics
  82. Frequency-dependent screened interaction in Ni within the random-phase approximation
    M. Springer, F. Aryasetiawan · 1998 · Physical review. B, Condensed matter
  83. Triviality of Bloch and Bloch-Dirac bundles
    Gianluca Panati · 2007
  84. Designing Real Nanotube-Based Gas Sensors
    Alexandre Reily Rocha, Mariana Rossi, A. Fazzio · 2008 · Physical Review Letters
  85. Reviews in Computational Chemistry
    2004 · Reviews in computational chemistry
  86. Apical oxygens and correlation strength in electron- and hole-doped copper oxides
    Cédric Weber, Kristjan Haule, Gabriel Kotliar · 2010 · Physical Review B
  87. A Fourfold Coordinated Point Defect in Silicon
    Stefan Goedecker, Thierry Deutsch, Luc Billard · 2002 · Physical Review Letters
  88. Real-Space Approach to Calculation of Electric Polarization and Dielectric Constants
    Ricardo Wagner Nunes, David H. Vanderbilt · 1994 · Physical Review Letters
  89. Quasiatomic orbitals forab initiotight-binding analysis
    Xiaofeng Qian, Ju Li, Liang Qi, Cai‐Zhuang Wang, Tzu-Liang Chan, Yong-Xin Yao, Kai-Ming Ho, Sidney Yip A · 2008 · Physical Review B
  90. Existence of the exponentially localised Wannier functions
    G. Nenciu · 1983 · Communications in Mathematical Physics
  91. Chern-Simons orbital magnetoelectric coupling in generic insulators
    Sinisa Coh, David H. Vanderbilt, Andrei Malashevich, Ivo Souza · 2011 · Physical Review B
  92. Localized function method for modeling defect modes in 2-D photonic crystals
    Dmitri S. Mogilevtsev, T. A. Birks, Philip St.J. Russell · 1999 · Journal of Lightwave Technology
  93. Dipole Moment, Hydrogen Bonding and IR Spectrum of Confined Water
    François‐Xavier Coudert, Rodolphe Vuilleumier, Anne Boutin · 2006 · ChemPhysChem
  94. Collective polarization effects in β -polyvinylidene fluoride and its copolymers with tri- and tetrafluoroethylene
    Serge Nakhmanson, Marco Buongiorno Nardelli, J. Bernholc · 2005 · Physical Review B
  95. The hydration of glucose: the local configurations in sugar–water hydrogen bonds
    Teppei Suzuki · 2007 · Physical Chemistry Chemical Physics
  96. Localized basis for effective lattice Hamiltonians: Lattice Wannier functions
    Karin M. Rabe, Umesh Vasudeo Waghmare · 1995 · Physical review. B, Condensed matter
  97. Electronic transport through Si nanowires: Role of bulk and surface disorder
    Troels Markussen, Riccardo Rurali, Mads Brandbyge · 2006 · Physical Review B
  98. LDA+DMFT implemented with the pseudopotential plane-wave approach
    Giancarlo Trimarchi, I. Leonov, N. Binggeli · 2008 · Journal of Physics Condensed Matter
  99. The Wannier function approach to photonic crystal circuits
    Kurt Busch, Sergei F. Mingaleev, Antonio García‐Martín · 2003 · Journal of Physics Condensed Matter
  100. Spin Channels in Functionalized Graphene Nanoribbons
    Giovanni Cantele, Young‐Su Lee, D. Ninno, Nicola Marzari · 2009 · Nano Letters
  101. Unusual Flexoelectric Effect in Two-Dimensional Noncentrosymmetric sp2 -Bonded Crystals
    Ivan I. Naumov, Alexander Bratkovsky, V. Ranjan · 2009 · Physical Review Letters
  102. Magnetically induced ferroelectricity in orthorhombic manganites: Microscopic origin and chemical trends
    Kunihiko Yamauchi, Frank Freimuth, Stefan Blügel · 2008 · Physical Review B
  103. Wannier-based calculation of the orbital magnetization in crystals
    M. Graham Lopez, David Vanderbilt, Timo Thonhauser · 2012 · Physical Review B
  104. Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm
    François Gygi, Jean‐Luc Fattebert, Eric Schwegler · 2003 · Computer Physics Communications
  105. Anisotropic Spin Hall Effect from First Principles
    Frank Freimuth, Stefan Blügel, Yuriy Mokrousov · 2010 · Physical Review Letters
  106. Topological Insulators in Ternary Compounds with a Honeycomb Lattice
    Haijun Zhang, Stanislav Chadov, Lukas Müchler, Binghai Yan, Xiao-Liang Qi, Jürgen Kübler, Shoucheng Zhang, Claudia Felser · 2011 · Physical Review Letters
  107. Wannier-function approach to spin excitations in solids
    E. Şaşıoğlu, Arno Schindlmayr, Christoph Friedrich · 2010 · Physical Review B
  108. A First‐Principles Molecular Dynamics Study of Calcium in Water
    Felice C. Lightstone, Eric Schwegler, Markus Allesch, François Gygi, Giulia Galli · 2005 · ChemPhysChem
  109. First-principles theory of orbital magnetization
    Davide Ceresoli, U. Gerstmann, Ari Paavo Seitsonen · 2010 · Physical Review B
  110. Multipoles and interaction potentials in ionic materials from planewave-DFT calculations
    Andrés Aguado, Leonardo Bernasconi, Sandro Jahn · 2003 · Faraday Discussions
  111. Spin-Orbit Strength Driven Crossover between Intrinsic and Extrinsic Mechanisms of the Anomalous Hall Effect in the Epitaxial L10 -Ordered Ferromagnets FePd and FePt
    Klaus M. Seemann, Yuriy Mokrousov, Atif Aziz et al. · 2010 · Physical Review Letters
  112. Electric Polarization in a Chern Insulator
    Sinisa Coh, David H. Vanderbilt · 2009 · Physical Review Letters
  113. A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
    Heather Janine Kulik, Nicola Marzari · 2008 · The Journal of Chemical Physics
  114. First principles calculations of Si doped fullerenes: Structural and electronic localization properties in C59Si and C58Si2
    Isabelle M. L. Billas, Carlo Massobrio, Mauro Boero · 1999 · The Journal of Chemical Physics
  115. The quantum theory
    Edwin Plimpton Adams · 1920 · Medical Entomology and Zoology
  116. Dielectric Discontinuity at Interfaces in the Atomic-Scale Limit: Permittivity of Ultrathin Oxide Films on Silicon
    Feliciano Giustino, Paolo Umari, Alfredo Pasquarello · 2003 · Physical Review Letters
  117. Hybrid LDA and generalized tight-binding method for electronic structure calculations of strongly correlated electron systems
    M. M. Korshunov, V. A. Gavrichkov, Sergei G. Ovchinnikov · 2005 · Physical Review B
  118. Defect modes in photonic band structures: a Green’s function approach using vector Wannier functions
    K. M. Leung · 1993 · Journal of the Optical Society of America B
  119. Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations
    Giulia Galli · 1996 · Current Opinion in Solid State and Materials Science
  120. Modeling anticancer drug–DNA interactions via mixed QM/MM molecular dynamics simulations
    Katrin Spiegel, Alessandra Magistrato · 2006 · Organic & Biomolecular Chemistry
  121. Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture
    Barbara Kirchner, Jürg Hutter · 2004 · The Journal of Chemical Physics
  122. First-Principles Study of Electron Linewidths in Graphene
    Cheol-Hwan Park, Feliciano Giustino, Catalin D. Spataru, Marvin L. Cohen, Steven G. Louie · 2009 · Physical Review Letters
  123. Electronic properties of hard and soft ions in solution: Aqueous Na+ and Ag+ compared
    Rodolphe Vuilleumier, Michiel Sprik · 2001 · The Journal of Chemical Physics
  124. Role of dipolar correlations in the infrared spectra of water and ice
    Wei Chen, Manu Sharma, Raffaele Resta · 2008 · Physical Review B
  125. van der Waals Interactions in Density Functional Theory Using Wannier Functions
    Pier Luigi Silvestrelli · 2009 · The Journal of Physical Chemistry A
  126. Modeling Earth materials from crustal to lower mantle conditions: A transferable set of interaction potentials for the CMAS system
    Sandro Jahn, Paul Anthony Madden · 2007 · Physics of The Earth and Planetary Interiors
  127. Extended-range computation of Wannier-like functions in amorphous semiconductors
    Uwe Stephan, Richard M. Martin, David Alan Drabold · 2000 · Physical review. B, Condensed matter
  128. Construction of Bond‐Centered Wannier Functions for Silicon Valence Bands
    S. Satpathy, Z. Pawlowska · 1988 · physica status solidi (b)
  129. Evaluation of the many-body contributions to the interionic interactions in MgO
    Adrian J. Rowley, Patrick J̈emmer, Mark Wilson · 1998 · The Journal of Chemical Physics
  130. Kohn’s theory of the insulating state: A quantum-chemistry viewpoint
    Raffaele Resta · 2006 · The Journal of Chemical Physics
  131. System-size convergence of point defect properties: The case of the silicon vacancy
    Fabiano Corsetti, Arash A. Mostofi · 2011 · Physical Review B
  132. Possible Three-Dimensional Nodes in thes± Superconducting Gap of BaFe2(As1-xPx)2
    Katsuhiro Suzuki, Hidetomo Usui, Kazuhiko Kuroki · 2011 · Journal of the Physical Society of Japan
  133. First-principles calculation of effective onsite Coulomb interactions of 3d transition metals: Constrained local density functional approach with maximally localized Wannier functions
    Kazuma Nakamura, Ryotaro Arita, Yoshihide Yoshimoto · 2006 · Physical Review B
  134. Hall coefficient of cubic metals
    Werner Schulz, Philip B. Allen, Nandini Trivedi · 1992 · Physical review. B, Condensed matter
  135. First-Principles Theory of Correlated Transport through Nanojunctions
    Andrea Ferretti, Arrigo Calzolari, Rosa Di Felice · 2005 · Physical Review Letters
  136. Representation of electronic structures in crystals in terms of highly localized quasiatomic minimal basis orbitals
    Wen‐Cai Lu, Cai‐Zhuang Wang, Tzu-Liang Chan · 2004 · Physical Review B
  137. Car–Parrinello Molecular Dynamics Simulations of CaCl2 Aqueous Solutions
    Teodora Todorova, Philippe H. Hünenberger, Jürg Hutter · 2008 · Journal of Chemical Theory and Computation
  138. Partly Occupied Wannier Functions
    Kristian Sommer Thygesen, Lars B. Hansen, Karsten W. Jacobsen · 2005 · Physical Review Letters
  139. Orientation Dependence of the Intrinsic Anomalous Hall Effect in hcp Cobalt
    Eric Roman, Yuriy Mokrousov, Ivo Souza · 2009 · Physical Review Letters
  140. Phonon Softening and Superconductivity in Tellurium under Pressure
    Francesco Mauri, Oleg Zakharov, Stefano de Gironcoli · 1996 · Physical Review Letters
  141. Improving the Electrical Conductivity of Carbon Nanotube Networks: A First-Principles Study
    Elise Y. Li, Nicola Marzari · 2011 · ACS Nano
  142. Ab Initio Molecular Dynamics Study of Formate Ion Hydration
    Kevin Leung, Susan B. Rempe · 2003 · Journal of the American Chemical Society
  143. Density functional study of ion hydration for the alkali metal ions (Li+,Na+,K+) and the halide ions (F−,Br−,Cl−)
    Christian Krekeler, Berk Hess, Luigi Delle Site · 2006 · The Journal of Chemical Physics
  144. Maximally localized Wannier functions for GW quasiparticles
    Donald R. Hamann, David Vanderbilt · 2009 · Physical Review B
  145. First-Principles Approaches to the Structure and Reactivity of Atmospherically Relevant Aqueous Interfaces
    Christopher J. Mundy, I-Feng William Kuo · 2006 · Chemical Reviews
  146. Metallic Character of the Al2O3(0001)-(√31 × √31)R ± 9° Surface Reconstruction
    Emily Jarvis, Emily A. Carter · 2001 · The Journal of Physical Chemistry B
  147. Erratum: Photonic crystals: putting a new twist on light
    John D. Joannopoulos, Pierre R. Villeneuve, Shanhui Fan · 1997 · Nature
  148. Ab initiocorrelation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices
    Arrigo Calzolari, Andrea Ferretti, Marco Buongiorno Nardelli · 2007 · Nanotechnology
  149. Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO
    Andrés Aguado, Leonardo Bernasconi, Paul Anthony Madden · 2003 · The Journal of Chemical Physics
  150. Atomic-scale dielectric permittivity profiles in slabs and multilayers
    Ning Shi, Rampi Ramprasad · 2006 · Physical Review B
  151. Microscopic mechanisms for improper ferroelectricity in multiferroic perovskites: a theoretical review
    Silvia Picozzi, Kunihiko Yamauchi, Ivan A Sergienko · 2008 · Journal of Physics Condensed Matter
  152. Theory of complicated liquidsInvestigation of liquids, solvents and solvent effects with modern theoretical methods
    Barbara Kirchner · 2007 · Physics Reports
  153. A converse approach to the calculation of NMR shielding tensors
    Timo Thonhauser, Davide Ceresoli, Arash A. Mostofi · 2009 · The Journal of Chemical Physics
  154. Quasiparticle energy of semicore d electrons in ZnS : Combined LDA+U and GW approach
    Takashi Miyake, Peihong Zhang, Marvin L. Cohen · 2006 · Physical Review B
  155. Dielectric Properties of Ice and Liquid Water from First-Principles Calculations
    Deyu Lu, François Gygi, Giulia Galli · 2008 · Physical Review Letters
  156. Fully Band-Resolved Scattering Rate in MgB2 Revealed by the Nonlinear Hall Effect and Magnetoresistance Measurements
    Huan Yang, Yi Liu, Chenggang Zhuang et al. · 2008 · Physical Review Letters
  157. Persistence of Covalent Bonding in Liquid Silicon Probed by Inelastic X-Ray Scattering
    Junpei Tamura Okada, Patrick H.‐L. Sit, Y. Watanabe et al. · 2012 · Physical Review Letters
  158. Rigorous Definition of Oxidation States of Ions in Solids
    Lai Jiang, Sergey V. Levchenko, Andrew M. Rappe · 2012 · Physical Review Letters
  159. Nonorthogonal basis sets in quantum mechanics: Representations and second quantization
    Emilio Artacho, Lorenzo Miláns del Bosch · 1991 · Physical Review A
  160. Ab initio molecular dynamics with maximally localized Wannier functions
    Manu Sharma, Yudong Wu, Roberto Car · 2003 · International Journal of Quantum Chemistry
  161. Adsorption of benzene on Si(100) from first principles
    Pier Luigi Silvestrelli, Francesco Ancilotto, Flavio Toigo · 2000 · Physical review. B, Condensed matter
  162. First-principles modeling of ferroelectric capacitors via constrained displacement field calculations
    Massimiliano Stengel, David Vanderbilt, Nicola A. Spaldin · 2009 · Physical Review B
  163. Ab initio molecular dynamics study of aqueous solvation of ethanol and ethylene
    Titus S. van Erp, Evert Jan Meijer · 2003 · The Journal of Chemical Physics
  164. Electron localization at metal surfaces
    L. De Santis, Raffaele Resta · 2000 · Surface Science
  165. Many-Electron Effects for Deep Levels in Solids: The Lattice Vacancy in Diamond
    George D. Watkins, R. P. Messmer · 1974 · Physical Review Letters
  166. Polarizabilities of individual molecules and ions in liquids from first principles
    Mathieu Salanne, Rodolphe Vuilleumier, Paul Anthony Madden, Christian Simon, Pierre Turq, B. Guillot · 2008 · Journal of Physics Condensed Matter
  167. Excess Electron in Water at Different Thermodynamic Conditions
    Mauro Boero · 2007 · The Journal of Physical Chemistry A
  168. Subspace representations inab initiomethods for strongly correlated systems
    David Daniel O’Regan, Mike C. Payne, Arash A. Mostofi · 2011 · Physical Review B
  169. Density functional theory based molecular-dynamics study of aqueous fluoride solvation
    J. M. Heuft, Evert Jan Meijer · 2005 · The Journal of Chemical Physics
  170. Polaron–excitons and electron–vibrational band shapes in conjugated polymers
    Stoyan H. Karabunarliev, Eric R. Bittner · 2003 · The Journal of Chemical Physics
  171. First-principles study of a tilt grain boundary in rutile
    I. Dawson, Paul D. Bristowe, Ming‐Hsien Lee · 1996 · Physical review. B, Condensed matter
  172. Ab initiotheory of metal-insulator interfaces in a finite electric field
    Massimiliano Stengel, Nicola A. Spaldin · 2007 · Physical Review B
  173. Spin and orbital magnetic response in metals: Susceptibility and NMR shifts
    Mayeul d’Avezac, Nicola Marzari, Francesco Mauri · 2007 · Physical Review B
  174. Wannier interpolation scheme for phonon-induced potentials: Application to bulk MgB2 , W, and the (1×1) H-covered W(110) surface
    Asier Eiguren, Claudia Draxl · 2008 · Physical Review B
  175. Accurate polarization within a unified Wannier function formalism
    Massimiliano Stengel, Nicola A. Spaldin · 2006 · Physical Review B
  176. Bloch Bundles, Marzari-Vanderbilt Functional and Maximally Localized Wannier Functions
    Gianluca Panati, Adriano Pisante · 2013 · Communications in Mathematical Physics
  177. Compton scattering and the character of the hydrogen bond in ice Ih
    Aldo Humberto Romero, Pier Luigi Silvestrelli, Michele Parrinello · 2001 · The Journal of Chemical Physics
  178. Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters
    Pier Luigi Silvestrelli · 2009 · Chemical Physics Letters
  179. Wannier-Based Definition of Layer Polarizations in Perovskite Superlattices
    Xifan Wu, Oswaldo Diéguez, Karin M. Rabe · 2006 · Physical Review Letters
  180. Lattice distortion and magnetic ground state of YTiO3 and LaTiO3
    Igor V. Solovyev · 2004 · Physical Review B
  181. Muffin‐Tin Orbital Wannier‐Like Functions for Insulators and Metals
    Eva Zurek, Ove Jepsen, O. K. Andersen · 2005 · ChemPhysChem
  182. Projector self-consistent DFT+U using nonorthogonal generalized Wannier functions
    David Daniel O’Regan, Nicholas D. M. Hine, Mike C. Payne · 2010 · Physical Review B
  183. Well localized crystalline orbitals obtained from Bloch functions: The case of KNbO3
    Philippe Baranek, Claudio Marcelo Zicovich-Wilson, Carla Roetti, Roberto Orlando, Roberto Dovesi · 2001 · Physical review. B, Condensed matter
  184. Van der Waals interactions at surfaces by density functional theory using Wannier functions
    Pier Luigi Silvestrelli, Karima Benyahia, Sonja Grubišić · 2009 · The Journal of Chemical Physics
  185. Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states
    Markus Kreitmeir, H. Bertagnolli, Jens Jørgen Mortensen · 2003 · The Journal of Chemical Physics
  186. Anharmonic infrared and Raman spectra in Car–Parrinello molecular dynamics simulations
    Marco Pagliai, Carlo Cavazzoni, Gianni Cardini · 2008 · The Journal of Chemical Physics
  187. Dynamic local distortions in KNbO3
    Henry Krakauer, Rici Yu, Chengzhang Wang · 1999 · Journal of Physics Condensed Matter
  188. A first principles investigation of water dipole moment in a defective continuous hydrogen bond network
    Roberto Scipioni, Diedrich A. Schmidt, Mauro Boero · 2009 · The Journal of Chemical Physics
  189. NMR chemical shifts in periodic systems from first principles
    Daniel Sebastiani, Gillian R. Goward, Ingo Schnell, Michele Parrinello · 2002 · Computer Physics Communications
  190. Reaction mechanism of caspases: Insights from QM/MM Car–Parrinello simulations
    Marialore Sulpizi, Alessandro Laio, Joost VandeVondele · 2003 · Proteins Structure Function and Bioinformatics
  191. Partly occupied Wannier functions: Construction and applications
    Kristian Sommer Thygesen, Lars B. Hansen, Karsten W. Jacobsen · 2005 · Physical Review B
  192. Predicting Polarization and Nonlinear Dielectric Response of Arbitrary Perovskite Superlattice Sequences
    Xifan Wu, Massimiliano Stengel, Karin M. Rabe · 2008 · Physical Review Letters
  193. Polarization of Water in the First Hydration Shell of K+ and Ca2+ Ions
    Denis Bucher, Serdar Kuyucak · 2008 · The Journal of Physical Chemistry B
  194. Hydrogen bonding and coordination in normal and supercritical water from x-ray inelastic scattering
    Patrick H.‐L. Sit, Christophe Bellin, B. Barbiellini · 2007 · Physical Review B
  195. Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions
    Leonardo Bernasconi, Jochen Blumberger, Michiel Sprik · 2004 · The Journal of Chemical Physics
  196. Dimethyl Phosphate: Stereoelectronic versus Environmental Effects
    Frank Alber, Gerd Folkers, Paolo Carloni · 1999 · The Journal of Physical Chemistry B
  197. van der Waals interactions in density functional theory using Wannier functions: Improved C6 and C3 coefficients by a different approach
    Alberto Ambrosetti, Pier Luigi Silvestrelli · 2012 · Physical Review B
  198. Quantization of the dipole moment and of the end charges in push-pull polymers
    Konstantin N. Kudin, Roberto Car, Raffaele Resta · 2007 · The Journal of Chemical Physics
  199. Calculation of Wannier functions for fcc transition metals by Fourier transformation of Bloch functions
    B. Sporkmann, Helmut Bross · 1994 · Physical review. B, Condensed matter
  200. Ab InitioMolecular Dynamics with a Classical Pressure Reservoir: Simulation of Pressure-Induced Amorphization in a Si35H36 Cluster
    Roman Martoňák, Carla Molteni, Michele Parrinello · 2000 · Physical Review Letters