Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

EfficientDFT+Ucalculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity

(2013) Gabriele Sclauzero et al.   PHYSICAL REVIEW B

Spectral Density and Metal-Insulator Phase Transition in Mott Insulators within Reduced Density Matrix Functional Theory

(2013) S. Sharma et al.   PHYSICAL REVIEW LETTERS

Density functionals and model Hamiltonians: Pillars of many-particle physics

(2013) Klaus Capelle et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Role of electronic localization in the phosphorescence of iridium sensitizing dyes

(2012) Burak Himmetoglu et al.   JOURNAL OF CHEMICAL PHYSICS

Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst

(2012) Dalal K. Kanan et al.   Journal of Physical Chemistry C

Origin of magnetic interactions and their influence on the structural properties of Ni2MnGa and related compounds

(2012) Burak Himmetoglu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Influence of electronic correlations on orbital polarizations in the parent and doped iron pnictides

(2012) Ya-Min Quan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

GW quasiparticle bandgaps of anatase TiO2starting from DFT +U

(2012) Christopher E Patrick et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A search model for topological insulators with high-throughput robustness descriptors

(2012) Kesong Yang et al.   NATURE MATERIALS

MonoclinicM1phase of VO2: Mott-Hubbard versus band insulator

(2012) A. S. Belozerov et al.   PHYSICAL REVIEW B

Linear-scaling DFT + Uwith full local orbital optimization

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

Importance of reference Hamiltonians containing exact exchange for accurate one-shotGWcalculations of Cu2O

(2012) Leah Y. Isseroff et al.   PHYSICAL REVIEW B

Strategy for finding a reliable starting point forG0W0demonstrated for molecules

(2012) Thomas Körzdörfer et al.   PHYSICAL REVIEW B

HubbardUand Hund exchangeJin transition metal oxides: Screening versus localization trends from constrained random phase approximation

(2012) Loïg Vaugier et al.   PHYSICAL REVIEW B

Strength of the Effective Coulomb Interaction at Metal and Insulator Surfaces

(2012) Ersoy Şaşıoğlu et al.   PHYSICAL REVIEW LETTERS

Electronic Entanglement in Late Transition Metal Oxides

(2012) Patrik Thunström et al.   PHYSICAL REVIEW LETTERS

Low-Energy Models for Correlated Materials: Bandwidth Renormalization from Coulombic Screening

(2012) M. Casula et al.   PHYSICAL REVIEW LETTERS

Accurate potential energy surfaces with a DFT+U(R) approach

(2011) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals

(2011) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Trimer Formation and Metal–Insulator Transition in Orbital Degenerate Systems on a Triangular Lattice

(2011) Junki Yoshitake et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes

(2011) Maytal Caspary Toroker et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark

(2011) Peilin Liao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Subspace representations inab initiomethods for strongly correlated systems

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

Vibrational properties of MnO and NiO from DFT+U-based density functional perturbation theory

(2011) A. Floris et al.   PHYSICAL REVIEW B

Magnon spectrum of transition-metal oxides: Calculations including long-range magnetic interactions using theLSDA+Umethod

(2011) F. Essenberger et al.   PHYSICAL REVIEW B

Effective Coulomb interaction in transition metals from constrained random-phase approximation

(2011) Ersoy Şaşıoğlu et al.   PHYSICAL REVIEW B

Hund’s coupling and its key role in tuning multiorbital correlations

(2011) Luca de’ Medici   PHYSICAL REVIEW B

First-principles study of electronic and structural properties of CuO

(2011) Burak Himmetoglu et al.   PHYSICAL REVIEW B

Electronic Correlations at theα−γStructural Phase Transition in Paramagnetic Iron

(2011) I. Leonov et al.   PHYSICAL REVIEW LETTERS

Spin-State Crossover and Hyperfine Interactions of Ferric Iron inMgSiO3Perovskite

(2011) Han Hsu et al.   PHYSICAL REVIEW LETTERS

Janus-Faced Influence of Hund’s Rule Coupling in Strongly Correlated Materials

(2011) Luca de’ Medici et al.   PHYSICAL REVIEW LETTERS

Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations

(2011) Shidong Wang et al.   Physical Review X

Recent Progresses on Materials for Electrophosphorescent Organic Light-Emitting Devices

(2010) Lixin Xiao et al.   ADVANCED MATERIALS

The Triplet State offac-Ir(ppy)3

(2010) Thomas Hofbeck et al.   INORGANIC CHEMISTRY

Deep versus Shallow Behavior of Intrinsic Defects in Rutile and Anatase TiO2 Polymorphs

(2010) Giuseppe Mattioli et al.   Journal of Physical Chemistry C

Extended DFT +U+Vmethod with on-site and inter-site electronic interactions

(2010) Vivaldo Leiria Campo Jr et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Method for calculating the electronic structure of correlated materials from a truly first-principlesLDA+Uscheme

(2010) K. Karlsson et al.   PHYSICAL REVIEW B

Projector self-consistentDFT+Uusing nonorthogonal generalized Wannier functions

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

Dynamical linear response of TDDFT withLDA+Ufunctional: Strongly hybridized Frenkel excitons in NiO

(2010) Chi-Cheng Lee et al.   PHYSICAL REVIEW B

Orbital-selective pressure-driven metal to insulator transition in FeO from dynamical mean-field theory

(2010) A. O. Shorikov et al.   PHYSICAL REVIEW B

Jdependence in theLSDA+Utreatment of noncollinear magnets

(2010) Eric Bousquet et al.   PHYSICAL REVIEW B

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

(2010) Hong Jiang et al.   PHYSICAL REVIEW B

Adaptive Modulations of Martensites

(2010) S. Kaufmann et al.   PHYSICAL REVIEW LETTERS

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

Accurate and Efficient Calculations on Strongly Correlated Minerals with the LDA+U Method: Review and Perspectives

(2010) M. Cococcioni   Reviews in Mineralogy & Geochemistry

The Direct Conversion of Heat to Electricity Using Multiferroic Alloys

(2010) Vijay Srivastava et al.   Advanced Energy Materials

White phosphorescent organic light-emitting devices with dual triple-doped emissive layers

(2009) Sang-Hyun Eom et al.   APPLIED PHYSICS LETTERS

Enhanced exciton diffusion in an organic photovoltaic cell by energy transfer using a phosphorescent sensitizer

(2009) Wade A. Luhman et al.   APPLIED PHYSICS LETTERS

A practical first-principles band-theory approach to the study of correlated materials

(2009) A. Filippetti et al.   EUROPEAN PHYSICAL JOURNAL B

Antiferromagnetism and Spin Reorientation in “PbCrO3”

(2009) Ángel M. Arévalo-López et al.   INORGANIC CHEMISTRY

A Novel Cyclometalated Dimeric Iridium Complex, [(dfpbo)2Ir]2[dfpbo = 2-(3,5-Difluorophenyl)benzoxazolato-N,C2′], Containing an Unsupported IrII−IrIIBond

(2009) Hsiu-Pen Lee et al.   INORGANIC CHEMISTRY

Reduced and n-Type Doped TiO2: Nature of Ti3+ Species

(2009) Cristiana Di Valentin et al.   Journal of Physical Chemistry C

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

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

Giant magnetic-field-induced strains in polycrystalline Ni–Mn–Ga foams

(2009) M. Chmielus et al.   NATURE MATERIALS

First-principle electronic structure calculations for magnetic moment in iron-based superconductors: An LSDA+negative U study

(2009) H. Nakamura et al.   PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS

Hybrid density-functional calculation of the electronic and magnetic structures of tetragonal CuO

(2009) Xing-Qiu Chen et al.   PHYSICAL REVIEW B

Dynamical mean-field theory of a correlated gap formation in plutonium monochalcogenides

(2009) M.-T. Suzuki et al.   PHYSICAL REVIEW B

Jahn-Teller stabilization of magnetic and orbital ordering in rocksalt CuO

(2009) Giovanni Peralta et al.   PHYSICAL REVIEW B

First-principles study for low-spinLaCoO3with a structurally consistent HubbardU

(2009) Han Hsu et al.   PHYSICAL REVIEW B

DFT+Ucalculations of the ground state and metastable states of uranium dioxide

(2009) Boris Dorado et al.   PHYSICAL REVIEW B

Efficient calculation of exact exchange and RPA correlation energies in the adiabatic-connection fluctuation-dissipation theory

(2009) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

Multipole decomposition ofLDA+Uenergy and its application to actinide compounds

(2009) Fredrik Bultmark et al.   PHYSICAL REVIEW B

Tetragonal CuO: End member of the3dtransition metal monoxides

(2009) Wolter Siemons et al.   PHYSICAL REVIEW B

Anisotropy and magnetism in theLSDA+Umethod

(2009) Erik R. Ylvisaker et al.   PHYSICAL REVIEW B

Intrinsic charge transfer gap in NiO fromNi K-edge x-ray absorption spectroscopy

(2009) C. Gougoussis et al.   PHYSICAL REVIEW B

Localized and Itinerant States in Lanthanide Oxides United byGW @ LDA+U

(2009) Hong Jiang et al.   PHYSICAL REVIEW LETTERS

Role of the attractive intersite interaction in the extended Hubbard model

(2008) F. Mancini et al.   EUROPEAN PHYSICAL JOURNAL B

Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations

(2008) Emanuele Finazzi et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of off-site Coulomb interaction in a Hubbard model on a triangular lattice

(2008) Tsutomu Watanabe et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Electron energy loss spectroscopy in ACrO3(A = Ca, Sr and Pb) perovskites

(2008) Ángel M Arévalo-López 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

Coexisting Ground State of Ferromagnetic and Charge Orderings in the Doped Extended Hubbard Ladder with Intersite Repulsions

(2008) Shotaro Morohoshi et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Photoluminescence characteristics of blue phosphorescent Ir3+-compounds FIrpic and FIrN4 doped in mCP and SimCP

(2008) Taiju Tsuboi et al.   OPTICAL MATERIALS

GW approximation withLSDA+Umethod and applications to NiO, MnO, andV2O3

(2008) S. Kobayashi et al.   PHYSICAL REVIEW B

Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials

(2008) O. Anatole von Lilienfeld et al.   PHYSICAL REVIEW B

Reduced density matrix functional for many-electron systems

(2008) S. Sharma et al.   PHYSICAL REVIEW B

Screened Coulomb interaction in the maximally localized Wannier basis

(2008) Takashi Miyake et al.   PHYSICAL REVIEW B

Magnetic-order induced phonon splitting in MnO from far-infrared spectroscopy

(2008) T. Rudolf et al.   PHYSICAL REVIEW B

Angle-resolved electron energy-loss spectroscopy investigation of crystal-field transitions on MnO and NiO surfaces: Exchange scattering versus direct scattering

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

Generalized Kohn-Sham system in one-matrix functional theory

(2008) Ryan Requist et al.   PHYSICAL REVIEW B

GWquasiparticle corrections to theLDA+U∕GGA+Uelectronic structure of bcc hydrogen

(2008) Emmanouil Kioupakis et al.   PHYSICAL REVIEW B