Maximally localized Wannier functions: Theory and applications

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

(2012) C Franchini et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic structure of LaBr3from quasiparticle self-consistentGWcalculations

(2012) Daniel Åberg et al.   PHYSICAL REVIEW B

Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

(2012) Dmitri Volja et al.   PHYSICAL REVIEW B

Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities

(2012) David D. O’Regan et al.   PHYSICAL REVIEW B

van der Waals interactions in density functional theory using Wannier functions: ImprovedC6andC3coefficients by a different approach

(2012) A. Ambrosetti et al.   PHYSICAL REVIEW B

Wannier-based calculation of the orbital magnetization in crystals

(2012) M. G. Lopez et al.   PHYSICAL REVIEW B

Quasiparticle effects in the bulk and surface-state bands of Bi2Se3and Bi2Te3topological insulators

(2012) Oleg V. Yazyev et al.   PHYSICAL REVIEW B

Phonon-Assisted Optical Absorption in Silicon from First Principles

(2012) Jesse Noffsinger et al.   PHYSICAL REVIEW LETTERS

Rigorous Definition of Oxidation States of Ions in Solids

(2012) Lai Jiang et al.   PHYSICAL REVIEW LETTERS

Persistence of Covalent Bonding in Liquid Silicon Probed by Inelastic X-Ray Scattering

(2012) J. T. Okada et al.   PHYSICAL REVIEW LETTERS

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

Switchable Conductance in Functionalized Carbon Nanotubes via Reversible Sidewall Bond Cleavage

(2011) Elise Y. Li et al.   ACS Nano

Improving the Electrical Conductivity of Carbon Nanotube Networks: A First-Principles Study

(2011) Elise Y. Li et al.   ACS Nano

Automated quantum conductance calculations using maximally-localised Wannier functions

(2011) Matthew Shelley et al.   COMPUTER PHYSICS COMMUNICATIONS

Wannier functions approach to van der Waals interactions in ABINIT

(2011) C. Espejo et al.   COMPUTER PHYSICS COMMUNICATIONS

Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures

(2011) M. Shelley et al.   EPL

Calculating dispersion interactions using maximally localized Wannier functions

(2011) Lampros Andrinopoulos et al.   JOURNAL OF CHEMICAL PHYSICS

Possible Three-Dimensional Nodes in thes± Superconducting Gap of BaFe2(As1-xPx)2

(2011) Katsuhiro Suzuki et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Subspace representations inab initiomethods for strongly correlated systems

(2011) David D. O’Regan et al.   PHYSICAL REVIEW B

System-size convergence of point defect properties: The case of the silicon vacancy

(2011) Fabiano Corsetti et al.   PHYSICAL REVIEW B

Convergence of quasiparticle band structures of Si and Ge nanowires in theGWapproximation and the validity of scissor shifts

(2011) H. Peelaers et al.   PHYSICAL REVIEW B

Chern-Simons orbital magnetoelectric coupling in generic insulators

(2011) Sinisa Coh et al.   PHYSICAL REVIEW B

Computing topological invariants without inversion symmetry

(2011) Alexey A. Soluyanov et al.   PHYSICAL REVIEW B

Wannier representation ofZ2topological insulators

(2011) Alexey A. Soluyanov et al.   PHYSICAL REVIEW B

Can Disorder Alone Destroy theeg′Hole Pockets ofNaxCoO2? A Wannier Function Based First-Principles Method for Disordered Systems

(2011) Tom Berlijn et al.   PHYSICAL REVIEW LETTERS

Role of Spin-Flip Transitions in the Anomalous Hall Effect of FePt Alloy

(2011) Hongbin Zhang et al.   PHYSICAL REVIEW LETTERS

Topological Insulators in Ternary Compounds with a Honeycomb Lattice

(2011) Hai-Jun Zhang et al.   PHYSICAL REVIEW LETTERS

Three-Dimensional Topological Insulators

(2011) M. Zahid Hasan et al.   Annual Review of Condensed Matter Physics

Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions

(2010) Jan Kuneš et al.   COMPUTER PHYSICS COMMUNICATIONS

EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions

(2010) Jesse Noffsinger et al.   COMPUTER PHYSICS COMMUNICATIONS

Half-Metallic Antiferromagnet BaCrFeAs2

(2010) Shu-Jun Hu et al.   Journal of Physical Chemistry C

Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface

(2010) Richard Korytár et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electrical polarization and orbital magnetization: the modern theories

(2010) Raffaele Resta   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Theory of orbital magnetoelectric response

(2010) Andrei Malashevich et al.   NEW JOURNAL OF PHYSICS

First-principles studies of the three-dimensional strong topological insulators Bi2Te3, Bi2Se3and Sb2Te3

(2010) Wei Zhang et al.   NEW JOURNAL OF PHYSICS

Wannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges

(2010) Joydeep Bhattacharjee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Strain effect on quantum conductance of graphene nanoribbons from maximally localized Wannier functions

(2010) R. Rasuli et al.   PHYSICAL REVIEW B

Calculation of model Hamiltonian parameters forLaMnO3using maximally localized Wannier functions

(2010) Roman Kováčik et al.   PHYSICAL REVIEW B

Calculating phase-coherent quantum transport in nanoelectronics withab initioquasiatomic orbital basis set

(2010) Xiaofeng Qian et al.   PHYSICAL REVIEW B

Origin of coexisting large Seebeck coefficient and metallic conductivity in the electron dopedSrTiO3andKTaO3

(2010) Hidetomo Usui et al.   PHYSICAL REVIEW B

Projector self-consistentDFT+Uusing nonorthogonal generalized Wannier functions

(2010) David D. O’Regan et al.   PHYSICAL REVIEW B

Apical oxygens and correlation strength in electron- and hole-doped copper oxides

(2010) Cédric Weber et al.   PHYSICAL REVIEW B

Orbital magnetoelectric coupling in band insulators

(2010) Andrew M. Essin et al.   PHYSICAL REVIEW B

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

Ab initioconverse NMR approach for pseudopotentials

(2010) D. Ceresoli et al.   PHYSICAL REVIEW B

Adiabatic and nonadiabatic phonon dispersion in a Wannier function approach

(2010) Matteo Calandra et al.   PHYSICAL REVIEW B

Free-carrier absorption in nitrides from first principles

(2010) Emmanouil Kioupakis et al.   PHYSICAL REVIEW B

First-principles theory of orbital magnetization

(2010) Davide Ceresoli et al.   PHYSICAL REVIEW B

Wannier-function approach to spin excitations in solids

(2010) Ersoy Şaşıoğlu et al.   PHYSICAL REVIEW B

From Localized Orbitals to Material Properties: Building Classical Force Fields for Nonmetallic Condensed Matter Systems

(2010) Benjamin Rotenberg et al.   PHYSICAL REVIEW LETTERS

Electron-Phonon Renormalization of the Direct Band Gap of Diamond

(2010) Feliciano Giustino et al.   PHYSICAL REVIEW LETTERS

Spin-Orbit Strength Driven Crossover between Intrinsic and Extrinsic Mechanisms of the Anomalous Hall Effect in the EpitaxialL10-Ordered Ferromagnets FePd and FePt

(2010) K. M. Seemann et al.   PHYSICAL REVIEW LETTERS

Spin Polarization and Transport of Surface States in the Topological InsulatorsBi2Se3andBi2Te3from First Principles

(2010) Oleg V. Yazyev et al.   PHYSICAL REVIEW LETTERS

Unfolding First-Principles Band Structures

(2010) Wei Ku et al.   PHYSICAL REVIEW LETTERS

Anisotropic Spin Hall Effect from First Principles

(2010) Frank Freimuth et al.   PHYSICAL REVIEW LETTERS

Two-Orbital Model Explains the Higher Transition Temperature of the Single-Layer Hg-Cuprate Superconductor Compared to That of the La-Cuprate Superconductor

(2010) Hirofumi Sakakibara et al.   PHYSICAL REVIEW LETTERS

Anomalous Hall effect

(2010) Naoto Nagaosa et al.   REVIEWS OF MODERN PHYSICS

Colloquium: Topological insulators

(2010) M. Z. Hasan et al.   REVIEWS OF MODERN PHYSICS

Berry phase effects on electronic properties

(2010) Di Xiao et al.   REVIEWS OF MODERN PHYSICS

Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters

(2009) Pier Luigi Silvestrelli   CHEMICAL PHYSICS LETTERS

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Van der Waals interactions at surfaces by density functional theory using Wannier functions

(2009) Pier Luigi Silvestrelli et al.   JOURNAL OF CHEMICAL PHYSICS

Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: Application to periodic hydrogen chains

(2009) P. Umari et al.   JOURNAL OF CHEMICAL PHYSICS

A first principles investigation of water dipole moment in a defective continuous hydrogen bond network

(2009) Roberto Scipioni et al.   JOURNAL OF CHEMICAL PHYSICS

A converse approach to the calculation of NMR shielding tensors

(2009) T. Thonhauser et al.   JOURNAL OF CHEMICAL PHYSICS

van der Waals Interactions in Density Functional Theory Using Wannier Functions

(2009) Pier Luigi Silvestrelli   JOURNAL OF PHYSICAL CHEMISTRY A

First-principles study on the origin of large thermopower in hole-doped LaRhO3and CuRhO2

(2009) Hidetomo Usui et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Imperfect Crystal and Unusual Semiconductor: Boron, a Frustrated Element

(2009) Tadashi Ogitsu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cold bosons in optical lattices

(2009) V. I. Yukalov   LASER PHYSICS

Spin Channels in Functionalized Graphene Nanoribbons

(2009) Giovanni Cantele et al.   NANO LETTERS

Enhancement of ferroelectricity at metal–oxide interfaces

(2009) Massimiliano Stengel et al.   NATURE MATERIALS

Electric displacement as the fundamental variable in electronic-structure calculations

(2009) Massimiliano Stengel et al.   Nature Physics

Observation of a large-gap topological-insulator class with a single Dirac cone on the surface

(2009) Y. Xia et al.   Nature Physics

Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface

(2009) Haijun Zhang et al.   Nature Physics

Origin of superconductivity in boron-doped silicon carbide from first principles

(2009) Jesse Noffsinger et al.   PHYSICAL REVIEW B

Theoretical investigation of polarization-compensated II-IV/I-V perovskite superlattices

(2009) Éamonn D. Murray et al.   PHYSICAL REVIEW B

Electronic properties of zircon and hafnon from many-body perturbation theory

(2009) R. Shaltaf et al.   PHYSICAL REVIEW B

Ab initioinvestigation of magnetic transport properties by Wannier interpolation

(2009) Yi Liu et al.   PHYSICAL REVIEW B

Electronic structures and surface states of the topological insulatorBi1−xSbx

(2009) Hai-Jun Zhang et al.   PHYSICAL REVIEW B

Optimal representation of the polarization propagator for large-scaleGWcalculations

(2009) P. Umari et al.   PHYSICAL REVIEW B

First-principles modeling of ferroelectric capacitors via constrained displacement field calculations

(2009) Massimiliano Stengel et al.   PHYSICAL REVIEW B

Self-doping in boron sheets from first principles: A route to structural design of metal boride nanostructures

(2009) Hui Tang et al.   PHYSICAL REVIEW B

Maximally localized Wannier functions for GW quasiparticles

(2009) D. R. Hamann et al.   PHYSICAL REVIEW B

Ab initioprocedure for constructing effective models of correlated materials with entangled band structure

(2009) Takashi Miyake et al.   PHYSICAL REVIEW B

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

First-Principles Study of Electron Linewidths in Graphene

(2009) Cheol-Hwan Park et al.   PHYSICAL REVIEW LETTERS

Electric Polarization in a Chern Insulator

(2009) Sinisa Coh et al.   PHYSICAL REVIEW LETTERS

Unusual Flexoelectric Effect in Two-Dimensional Noncentrosymmetricsp2-Bonded Crystals

(2009) Ivan Naumov et al.   PHYSICAL REVIEW LETTERS

Magnetoelectric Polarizability and Axion Electrodynamics in Crystalline Insulators

(2009) Andrew M. Essin et al.   PHYSICAL REVIEW LETTERS

Orientation Dependence of the Intrinsic Anomalous Hall Effect in hcp Cobalt

(2009) Eric Roman et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials

(2008) Dm. Korotin et al.   EUROPEAN PHYSICAL JOURNAL B

First-principles effective Hamiltonian for ferroelectric polarization inBaTiO3/SrTiO3 superlattices

(2008) Jun Hee Lee et al.   JOURNAL OF APPLIED PHYSICS

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+

(2008) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic infrared and Raman spectra in Car–Parrinello molecular dynamics simulations

(2008) Marco Pagliai et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark density functional theory calculations for nanoscale conductance

(2008) M. Strange et al.   JOURNAL OF CHEMICAL PHYSICS

Car–Parrinello Molecular Dynamics Simulations of CaCl2Aqueous Solutions

(2008) Teodora Todorova et al.   Journal of Chemical Theory and Computation

Ab Initio Molecular Dynamics Study of the Solvated OHCl−Complex: Implications for the Atmospheric Oxidation of Chloride Anion to Molecular Chlorine

(2008) Raffaella D’Auria et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Polarization of Water in the First Hydration Shell of K+and Ca2+Ions

(2008) Denis Bucher et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Car−Parrinello MD Simulations for the Na+−Phenylalanine Complex in Aqueous Solution

(2008) Francesca Costanzo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure of the Methanol Liquid−Vapor Interface: A Comprehensive Particle-Based Simulation Study

(2008) I.-F. William Kuo et al.   Journal of Physical Chemistry C

Polarizabilities of individual molecules and ions in liquids from first principles

(2008) M Salanne et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Combining DFT and many-body methods to understand correlated materials

(2008) I V Solovyev   JOURNAL OF PHYSICS-CONDENSED MATTER

Microscopic mechanisms for improper ferroelectricity in multiferroic perovskites: a theoretical review

(2008) Silvia Picozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Bandstructure meets many-body theory: the LDA+DMFT method

(2008) K Held et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

LDA+DMFT implemented with the pseudopotential plane-wave approach

(2008) G Trimarchi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Why Are Water−Hydrophobic Interfaces Charged?

(2008) Konstantin N. Kudin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Wannier-function based scattering-matrix formalism for photonic crystal circuitry

(2008) Daniel Hermann et al.   JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS

Quantum many-body phenomena in coupled cavity arrays

(2008) M.J. Hartmann et al.   Laser & Photonics Reviews

Electron−Phonon Interactions in Graphene, Bilayer Graphene, and Graphite

(2008) Cheol-Hwan Park et al.   NANO LETTERS

Oxygen-mediated electron transport through hybrid silicon–organic interfaces

(2008) Benedetta Bonferroni et al.   NANOTECHNOLOGY

Small phonon contribution to the photoemission kink in the copper oxide superconductors

(2008) Feliciano Giustino et al.   NATURE

Enhancement of on-site interactions of tunneling ultracold atoms in optical potentials using radio-frequency dressing

(2008) Martin Shotter et al.   PHYSICAL REVIEW A

Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals

(2008) B. Amadon et al.   PHYSICAL REVIEW B

First-principles study of superconductivity and Fermi-surface nesting in ultrahard transition metal carbides

(2008) Jesse Noffsinger et al.   PHYSICAL REVIEW B

Wannier interpolation scheme for phonon-induced potentials: Application to bulkMgB2, W, and the(1×1)H-covered W(110) surface

(2008) Asier Eiguren et al.   PHYSICAL REVIEW B

Self-interaction correction with Wannier functions

(2008) Massimiliano Stengel et al.   PHYSICAL REVIEW B

Screened Coulomb interaction in the maximally localized Wannier basis

(2008) Takashi Miyake et al.   PHYSICAL REVIEW B

Magnetically induced ferroelectricity in orthorhombic manganites: Microscopic origin and chemical trends

(2008) Kunihiko Yamauchi et al.   PHYSICAL REVIEW B

Quasiatomic orbitals forab initiotight-binding analysis

(2008) Xiaofeng Qian et al.   PHYSICAL REVIEW B

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo et al.   PHYSICAL REVIEW B

Role of dipolar correlations in the infrared spectra of water and ice

(2008) Wei Chen et al.   PHYSICAL REVIEW B

Dichroicf-sum rule and the orbital magnetization of crystals

(2008) Ivo Souza et al.   PHYSICAL REVIEW B

Proximity of antiferromagnetism and superconductivity inLaFeAsO1−xFx: Effective Hamiltonian fromab initiostudies

(2008) Chao Cao et al.   PHYSICAL REVIEW B

Maximally localized Wannier functions within the FLAPW formalism

(2008) F. Freimuth et al.   PHYSICAL REVIEW B

Topological field theory of time-reversal invariant insulators

(2008) Xiao-Liang Qi et al.   PHYSICAL REVIEW B

Designing Real Nanotube-Based Gas Sensors

(2008) A. R. Rocha et al.   PHYSICAL REVIEW LETTERS

Fully Band-Resolved Scattering Rate inMgB2Revealed by the Nonlinear Hall Effect and Magnetoresistance Measurements

(2008) Huan Yang et al.   PHYSICAL REVIEW LETTERS

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS

Dielectric Properties of Ice and Liquid Water from First-Principles Calculations

(2008) Deyu Lu et al.   PHYSICAL REVIEW LETTERS

Predicting Polarization and Nonlinear Dielectric Response of Arbitrary Perovskite Superlattice Sequences

(2008) Xifan Wu et al.   PHYSICAL REVIEW LETTERS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Unconventional Pairing Originating from the Disconnected Fermi Surfaces of SuperconductingLaFeAsO1−xFx

(2008) Kazuhiko Kuroki et al.   PHYSICAL REVIEW LETTERS

Many-body physics with ultracold gases

(2008) Immanuel Bloch et al.   REVIEWS OF MODERN PHYSICS

wannier90: A tool for obtaining maximally-localised Wannier functions

(2007) Arash A. Mostofi et al.   COMPUTER PHYSICS COMMUNICATIONS

The hydration of glucose: the local configurations in sugar–water hydrogen bonds

(2007) Teppei Suzuki   PHYSICAL CHEMISTRY CHEMICAL PHYSICS