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WIEN2k: An APW+lo program for calculating the properties of solids

https://doi.org/10.1063/1.5143061
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The 268 checked references that resolve
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Elimination of the linearization error and improved basis-set convergence within the FLAPW method
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Electronic structure calculations of solids using the WIEN2k package for material sciences
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DFT calculations of solids with LAPW and WIEN2k
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Solid state calculations using WIEN2k
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Symmetrized multipole analysis of orientational distributions
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A technique for relativistic spin-polarised calculations
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A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions
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Electronic structure of fcc Th: Spin-orbit calculation with<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mn>6</mml:mn><mml:mi>p</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>/</mml:mo><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>local orbital extension
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Electric-field-gradient calculations for systems with large extended-core-state contributions
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Generalized Kohn-Sham schemes and the band-gap problem
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Challenges for Density Functional Theory
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Recent developments in libxc — A comprehensive library of functionals for density functional theory
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Jacob’s ladder of density functional approximations for the exchange-correlation energy
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Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional
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Systematic investigation of a family of gradient-dependent functionals for solids
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Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
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The AM05 density functional applied to solids
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Performance of various density-functional approximations for cohesive properties of 64 bulk solids
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Functional designed to include surface effects in self-consistent density functional theory
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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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More accurate generalized gradient approximation for solids
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Functional form of the generalized gradient approximation for exchange: The<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>PBE</mml:mi><mml:mi>α</mml:mi></mml:mrow></mml:math>functional
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Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
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Generalized Gradient Approximation Made Simple
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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
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Strongly Constrained and Appropriately Normed Semilocal Density Functional
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Performance of the strongly constrained and appropriately normed density functional for solid-state materials
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Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism
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Comparative study of the PBE and SCAN functionals: The particular case of alkali metals
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Density-functional thermochemistry. III. The role of exact exchange
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Effect of exchange and correlation on bulk properties of MgO, NiO, and CoO
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Antiferromagnetic band structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">La</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CuO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>:</mml:mo></mml:math> Becke-3–Lee-Yang-Parr calculations
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On the prediction of band gaps from hybrid functional theory
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Hybrid functionals based on a screened Coulomb potential
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Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
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Influence of the exchange screening parameter on the performance of screened hybrid functionals
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Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
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Good semiconductor band gaps with a modified local-density approximation
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Resolution of the Band Gap Prediction Problem for Materials Design
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Predicting Band Gaps with Hybrid Density Functionals
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Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory
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Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids
resolves10.1103/physrevb.83.235118
Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
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Hartree-Fock LAPW approach to the electronic properties of periodic systems
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Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential
resolves10.1103/physrevb.87.165122
Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems
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Band structure calculations based on screened Fock exchange method
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Screened hybrid density functionals applied to solids
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Effect of improved band-gap description in density functional theory on defect energy levels in -quartz
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On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
resolves10.1103/physrevb.85.235118
Electronic structure of CrN: A comparison between different exchange correlation potentials
resolves10.1103/physrevb.86.134406
Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt
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<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>F</mml:mi></mml:math>center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches
resolves10.1103/physrevb.89.155106
Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods
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Assessment of DFT functionals with NMR chemical shifts
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Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter
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Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
resolves10.1103/physrevb.44.943
Band theory and Mott insulators: Hubbard<i>U</i>instead of Stoner<i>I</i>
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Exact exchange for correlated electrons
resolves10.1103/physrevb.74.155108
Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides
resolves10.1103/physrevb.30.4734
Band theory of insulating transition-metal monoxides: Band-structure calculations
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Density-functional theory and NiO photoemission spectra
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Local-density functional and on-site correlations: The electronic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">La</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CuO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">LaCuO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1103/physrevb.60.10763
Implementation of the LDA+U method using the full-potential linearized augmented plane-wave basis
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Anisotropy and magnetism in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mtext>LSDA</mml:mtext><mml:mo>+</mml:mo><mml:mtext>U</mml:mtext></mml:mrow></mml:math>method
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Scaled effective on-site Coulomb interaction in the DFT+ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> method for correlated materials
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Local screened Coulomb correction approach to strongly correlated <i>d</i>-electron systems
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Magnetic structure and electric-field gradients of uranium dioxide: An<i>ab initio</i>study
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Electric field gradients in cuprates: Does LDA+U give the correct charge distribution?
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<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>PBE</mml:mi><mml:mo>+</mml:mo><mml:mi>U</mml:mi></mml:mrow></mml:math>calculations of the Jahn-Teller effect in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Pr</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
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The small unit cell reconstructions of SrTiO3(111)
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Does hybrid density functional theory predict a non-magnetic ground state for δ-Pu?
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Short-range magnetic order and temperature-dependent properties of cupric oxide
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Synthesis-Dependent Atomic Surface Structures of Oxide Nanoparticles
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Thermodynamics of solute capture during the oxidation of multicomponent metals
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Hybrid exchange-correlation functionals applied to hyperfine interactions at lanthanide and actinide impurities in Fe
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Hybrid functional for correlated electrons in the projector augmented-wave formalism: Study of multiple minima for actinide oxides
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Electronic structure of lanthanide scandates
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New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
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Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
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Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
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Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
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A simple effective potential for exchange
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Comparison between exact and semilocal exchange potentials: An all-electron study for solids
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Accurate and simple analytic representation of the electron-gas correlation energy
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Erratum: Accurate and simple analytic representation of the electron-gas correlation energy [Phys. Rev. B 45, 13244 (1992)]
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Exchange holes in inhomogeneous systems: A coordinate-space model
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Improving the modified Becke-Johnson exchange potential
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Modeling of Lead Halide Perovskites for Photovoltaic Applications
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Self-consistent approximation to the Kohn-Sham exchange potential
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Kohn-Sham potential with discontinuity for band gap materials
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Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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Density-Functional Theory of the Energy Gap
resolves10.1039/c7cp02123b
From the Kohn–Sham band gap to the fundamental gap in solids. An integer electron approach
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Computational screening of perovskite metal oxides for optimal solar light capture
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Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximations
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
resolves10.1103/physrevlett.111.036402
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
resolves10.1103/physrevb.91.035107
Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional
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HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies
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A simple model for the <scp>S</scp>later exchange potential and its performance for solids
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On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy
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HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies
resolves10.1103/physrevresearch.1.033082
Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation
resolves10.1103/physrev.81.385
A Simplification of the Hartree-Fock Method
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Systematic approximations to the optimized effective potential: Application to orbital-density-functional theory
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How Close Are the Slater and Becke–Roussel Potentials in Solids?
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Approximations to the exact exchange potential: KLI versus semilocal
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van der Waals forces in density functional theory: a review of the vdW-DF method
resolves10.1021/acs.chemrev.6b00446
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
resolves10.1063/1.3382344
A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
resolves10.1021/jp501237c
DFT-D3 Study of Some Molecular Crystals
resolves10.1103/physrevlett.92.246401
Van der Waals Density Functional for General Geometries
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Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett.<b>92</b>, 246401 (2004)]
resolves10.1103/physrevlett.103.096102
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
resolves10.1103/physrevb.96.054103
Simple way to apply nonlocal van der Waals functionals within all-electron methods
resolves10.1103/physrevmaterials.3.063602
Nonlocal van der Waals functionals for solids: Choosing an appropriate one
resolves10.1002/jcc.21759
Effect of the damping function in dispersion corrected density functional theory
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van der Waals density functional made accurate
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Erratum: van der Waals density functional made accurate [Phys. Rev. B<b>89</b>, 121103(R) (2014)]
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Total-energy all-electron density functional method for bulk solids and surfaces
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<i>Ab initio</i>calculation of force constants and equilibrium geometries in polyatomic molecules
resolves10.1103/physrevb.43.6411
All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method
resolves10.1016/0010-4655(95)00139-5
Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
resolves10.1016/j.cpc.2008.06.015
Force calculation for orbital-dependent potentials with FP-(L)APW+lo basis sets
resolves10.1103/physrevb.78.075114
Robust mixing for<i>ab initio</i>quantum mechanical calculations
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Fixed-Point Optimization of Atoms and Density in DFT
resolves10.1103/physrevlett.55.2471
Unified Approach for Molecular Dynamics and Density-Functional Theory
resolves10.1016/s0927-0256(03)00104-6
Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale
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<i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data
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The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science
resolves10.1088/1361-648x/ab51ff
Wannier90 as a community code: new features and applications
resolves10.1016/j.scriptamat.2015.07.021
First principles phonon calculations in materials science
resolves10.1103/physrevlett.78.4063
First-Principles Determination of the Soft Mode in Cubic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>ZrO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1016/j.cpc.2009.03.010
PHON: A program to calculate phonons using the small displacement method
resolves10.1016/j.cpc.2018.05.010
BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
resolves10.1016/j.cpc.2008.07.018
Critic: a new program for the topological analysis of solid-state electron densities
resolves10.1016/j.cpc.2013.10.026
Critic2: A program for real-space analysis of quantum chemical interactions in solids
resolves10.1103/physrevlett.98.106802
Single-Layer Model of the Hexagonal Boron Nitride Nanomesh on the Rh(111) Surface
resolves10.1103/physrevb.81.075418
<i>Ab initio</i>study of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>h</mml:mi><mml:mtext>−</mml:mtext><mml:mtext>BN</mml:mtext></mml:math>nanomeshes on Ru(001), Rh(111), and Pt(111)
resolves10.1103/physrevb.86.155404
Adsorption of small gold clusters on the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>h</mml:mi></mml:math>-BN/Rh(111) nanomesh
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Iterative diagonalization in augmented plane wave based methods in electronic structure calculations
resolves10.1103/physrevb.86.045116
Electronic structure and optical, mechanical, and transport properties of the pure, electron-doped, and hole-doped Heusler compound CoTiSb
resolves10.1103/physrevb.49.16223
Improved tetrahedron method for Brillouin-zone integrations
resolves10.1016/j.elspec.2018.11.002
DFT calculations of energy dependent XPS valence band spectra
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PHOTOELECTRON ANGULAR DISTRIBUTION PARAMETERS FOR ELEMENTS Z=1 TO Z=54 IN THE PHOTOELECTRON ENERGY RANGE 100–5000 eV
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Non-dipole second order parameters of the photoelectron angular distribution for elements Z=1–100 in the photoelectron energy range 1–10keV
resolves10.1103/physrevb.18.7165
Proof that<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mfrac><mml:mrow><mml:mi>∂</mml:mi><mml:mi>E</mml:mi></mml:mrow><mml:mrow><mml:mi>∂</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mi>n</mml:mi></mml:mrow><mml:mrow><mml:mi>i</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:mrow></mml:mfrac><mml:mo>=</mml:mo><mml:mi>ε</mml:mi></mml:math>in density-functional theory
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Nonintegral Occupation Numbers in Transition Atoms in Crystals
resolves10.1103/physrevb.63.205415
Oxygen-induced Rh<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:mrow><mml:mrow><mml:mn>5</mml:mn><mml:mo>/</mml:mo><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>surface core-level shifts on Rh(111)
resolves10.1103/physrevb.82.125308
<i>Ab initio</i>study of stabilization of the misfit layer compound<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mtext>PbS</mml:mtext></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:mrow><mml:mrow><mml:mn>1.14</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mtext>TaS</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
resolves10.1103/physrevb.100.115419
Revisiting surface core-level shifts for ionic compounds
resolves10.1103/physrevb.68.085404
Density functional theory investigation of the geometric and spintronic structure of<i>h</i>-BN/Ni(111) in view of photoemission and STM experiments
resolves10.1126/science.1154179
Surface Trapping of Atoms and Molecules with Dipole Rings
resolves10.1088/0953-8984/21/10/104210
Density functional theory simulations of B K and N K NEXAFS spectra of h-BN/transition metal(111) interfaces
resolves10.1016/0038-1098(79)90719-1
The effect of the core hole on x-ray emission spectra in simple metals
resolves10.1088/1361-648x/aaedee
First-principles many-body study of the electronic and optical properties of CsK<sub>2</sub>Sb, a semiconducting material for ultra-bright electron sources
resolves10.1007/s100510170179
Partial core hole screening in the Cu L 3 edge
resolves10.1103/physrevb.70.045103
First-principles calculations of ELNES and XANES of selected wide-gap materials: Dependence on crystal structure and orientation
resolves10.1103/physrevb.85.205108
Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential
resolves10.1088/0953-8984/21/10/104208
Multiplet calculations of L<sub>2,3</sub>x-ray absorption near-edge structures for 3d transition-metal compounds
resolves10.1103/physrevb.82.205104
Understanding the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>L</mml:mi><mml:mrow><mml:mn>2</mml:mn><mml:mo>,</mml:mo><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>x-ray absorption spectra of early<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:mrow></mml:math>transition elements
resolves10.1103/physrevb.98.235205
Effects of electron-phonon coupling on absorption spectrum: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>K</mml:mi></mml:math> edge of hexagonal boron nitride
resolves10.1103/physrevb.59.12807
Theory of orientation-sensitive near-edge fine-structure core-level spectroscopy
resolves10.1103/physrevb.72.045142
Anisotropic relativistic cross sections for inelastic electron scattering, and the magic angle
resolves10.1016/j.micron.2006.03.010
Practical aspects of running the WIEN2k code for electron spectroscopy
resolves10.1016/s0304-3991(99)00168-0
The orientation-dependent simulation of ELNES
resolves10.1016/s0968-4328(03)00030-1
Improvement of energy loss near edge structure calculation using Wien2k
resolves10.1103/physrevb.87.115108
Electronic structure of KCa<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>Nb<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>3</mml:mn></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>10</mml:mn></mml:msub></mml:math>as envisaged by density functional theory and valence electron energy loss spectroscopy
resolves10.1021/acs.jpcc.6b06391
Theoretical and Experimental Study on the Optoelectronic Properties of Nb<sub>3</sub>O<sub>7</sub>(OH) and Nb<sub>2</sub>O<sub>5</sub> Photoelectrodes
resolves10.1016/j.cpc.2006.03.005
Linear optical properties of solids within the full-potential linearized augmented planewave method
resolves10.1103/physrevb.94.144436
Magnetocrystalline anisotropy of FePt: A detailed view
resolves10.1103/physrevb.79.115123
Density functional calculations on the charge-ordered and valence-mixed modification of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>YBaFe</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>O</mml:mtext><mml:mn>5</mml:mn></mml:msub></mml:mrow></mml:math>
resolves10.1103/physrevb.70.024415
Cooperative Jahn-Teller distortion in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>PrO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
resolves10.1088/0305-4608/14/7/008
Itinerant metamagnetism in YCO<sub>2</sub>
resolves10.1103/physrev.80.102.2
On Nuclear Quadrupole Moments
resolves10.1103/physrevlett.54.1192
First-Principles Calculation of the Electric Field Gradient of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>N
resolves10.1103/physrevb.42.2051
Charge distribution and electric-field gradients in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">YBa</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cu</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>7</mml:mn><mml:mi mathvariant="normal">−</mml:mi><mml:mi mathvariant="italic">x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1021/jp0740696
Advances in Structural Analysis of Fluoroaluminates Using DFT Calculations of <sup>27</sup>Al Electric Field Gradients
resolves10.1103/physrevlett.75.3545
Determination of the Nuclear Quadrupole Moment of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow/><mml:mrow><mml:mn>57</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>Fe
resolves10.1103/physrevb.85.035132
Calculations of NMR chemical shifts with APW-based methods
resolves10.1103/physrevb.89.014402
Calculating NMR chemical shifts using the augmented plane-wave method
resolves10.1021/acs.jpcc.5b05947
NMR Shielding in Metals Using the Augmented Plane Wave Method
resolves10.1021/jp5095933
Understanding of <sup>33</sup>S NMR Shielding in Inorganic Sulfides and Sulfates
resolves10.1103/physrevb.85.245117
Origin of NMR shielding in fluorides
resolves10.1021/acs.jpcc.6b11210
Computational Study of Ga NMR Shielding in Metallic Gallides
resolves10.1021/acs.jpcc.7b03494
Computational Study of Al and Sc NMR Shielding in Metallic ScTT′Al Heusler Phases
resolves10.1021/acs.jpcc.7b10080
Computational Study of Y NMR Shielding in Intermetallic Yttrium Compounds
resolves10.1063/1.4975122
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
resolves10.1103/physrevlett.77.5300
<i>Ab Initio</i>Theory of NMR Chemical Shifts in Solids and Liquids
resolves10.1103/physrevb.63.245101
All-electron magnetic response with pseudopotentials: NMR chemical shifts
resolves10.1103/physrevb.76.024401
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
resolves10.1103/physrevb.76.165122
Spin and orbital magnetic response in metals: Susceptibility and NMR shifts
resolves10.1103/physrevb.35.3271
Hyperfine fields of 3<i>d</i>and 4<i>d</i>impurities in nickel
resolves10.1016/j.cpc.2007.11.016
wannier90: A tool for obtaining maximally-localised Wannier functions
resolves10.1016/j.cpc.2010.08.005
Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
resolves10.1103/revmodphys.78.865
Electronic structure calculations with dynamical mean-field theory
resolves10.1080/00018730701619647
Electronic structure calculations using dynamical mean field theory
resolves10.1016/j.cpc.2012.10.028
BerryPI: A software for studying polarization of crystalline solids with WIEN2k density functional all-electron package
resolves10.1103/physrevb.47.1651
Theory of polarization of crystalline solids
resolves10.1103/physrevx.5.011029
Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides
resolves10.1016/0021-9991(86)90261-5
On the interpolation of eigenvalues and a resultant integration scheme
resolves10.1103/physrevb.38.2721
Smooth Fourier interpolation of periodic functions
resolves10.1039/c6tc04259g
A novel p-type half-Heusler from high-throughput transport and defect calculations
resolves10.1103/physrevb.61.6246
Fully relativistic noncollinear magnetism in spin-density-functional theory: Application to USb by means of the fully relativistic spin-polarized LAPW method
resolves10.1103/physrevb.69.024415
Ab initio treatment of noncollinear magnets with the full-potential linearized augmented plane wave method
resolves10.1103/physrevb.63.096401
Comment on “Ultrathin Mn films on Cu(111) substrates: Frustrated antiferromagnetic order”
resolves10.1080/000187398243573
Noncollinear magnetism in itinerant-electron systems: Theory and applications
resolves10.1103/physrevb.70.174415
Magnetic ground state and Fermi surface of bcc Eu
resolves10.1103/physrevlett.80.4510
<i>Ab Initio</i>Calculation of Excitonic Effects in the Optical Spectra of Semiconductors
resolves10.1103/physrevlett.80.4514
Optical Absorption of Insulators and the Electron-Hole Interaction: An<i>Ab Initio</i>Calculation
resolves10.1103/physrevlett.81.2312
Electron-Hole Excitations in Semiconductors and Insulators
resolves10.1103/physrevlett.49.1519
Dynamical Shift and Broadening of Core Excitons in Semiconductors
resolves10.1103/physrevb.29.5718
Effects of dynamical screening on resonances at inner-shell thresholds in semiconductors
resolves10.1103/physrevb.62.4927
Electron-hole excitations and optical spectra from first principles
resolves10.1103/physrevb.73.045201
<i>Ab initio</i>calculation of excitons in ZnO
resolves10.1103/physrevb.74.075203
<i>Ab initio</i>calculations of excitons in AlN and Elliott’s model
resolves10.1103/physrevb.72.035204
<i>Ab initio</i>calculations of excitons in GaN
resolves10.1021/acs.chemmater.6b02261
Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO<sub>4</sub> Material
resolves10.1103/physrevb.92.144107
<i>Ab initio</i>perspective on the Mollwo-Ivey relation for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>F</mml:mi></mml:mrow></mml:math>centers in alkali halides
resolves10.1016/j.cpc.2012.09.018
FHI-gap: A code based on the all-electron augmented plane wave method
resolves10.1103/physrevb.93.115203
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>with linearized augmented plane waves extended by high-energy local orbitals
resolves10.1103/physrevb.97.245132
Revisiting the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> approach to <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>d</mml:mi></mml:math> - and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>f</mml:mi></mml:math> -electron oxides
resolves10.1103/physrevlett.102.126403
Localized and Itinerant States in Lanthanide Oxides United by<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>G</mml:mi><mml:mi>W</mml:mi><mml:mtext> </mml:mtext><mml:mo>@</mml:mo><mml:mtext> </mml:mtext><mml:mi>LDA</mml:mi><mml:mo>+</mml:mo><mml:mi>U</mml:mi></mml:math>
resolves10.1103/physrevb.82.045108
First-principles modeling of localized<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>d</mml:mi></mml:math>states with the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi><mml:mo>@</mml:mo><mml:mtext>LDA</mml:mtext><mml:mo>+</mml:mo><mml:mi>U</mml:mi></mml:mrow></mml:math>approach
resolves10.1103/physrevb.96.045137
Pressure dependence of dynamically screened Coulomb interactions in NiO: Effective Hubbard, Hund, intershell, and intersite components
resolves10.1016/j.cpc.2018.09.007
w2dynamics: Local one- and two-particle quantities from dynamical mean field theory
resolves10.1016/j.cpc.2015.04.023
TRIQS: A toolbox for research on interacting quantum systems
resolves10.1103/physrevb.81.195107
Dynamical mean-field theory within the full-potential methods: Electronic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>CeIrIn</mml:mtext></mml:mrow><mml:mn>5</mml:mn></mml:msub></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>CeCoIn</mml:mtext></mml:mrow><mml:mn>5</mml:mn></mml:msub></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>CeRhIn</mml:mtext></mml:mrow><mml:mn>5</mml:mn></mml:msub></mml:mrow></mml:math>
resolves10.1002/pssb.201248476
Mott–Hubbard transition in V<sub>2</sub>O<sub>3</sub> revisited
resolves10.1103/physrevb.94.195146
Forces for structural optimizations in correlated materials within a DFT+embedded DMFT functional approach
resolves10.7566/jpsj.87.041005
Structural predictions for Correlated Electron Materials Using the Functional Dynamical Mean Field Theory Approach
resolves10.1103/physrevb.43.7231
<i>Ab initio</i>calculation of phonon dispersions in semiconductors
resolves10.1088/0953-8984/19/3/036214
Mixed PbFBr<sub>1−<i>x</i></sub>I<sub><i>x</i></sub>crystals: structural and spectroscopic investigations
resolves10.1103/physrevmaterials.2.093610
DFT study of the electronic properties and the cubic to tetragonal phase transition in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>RbCaF</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
resolves10.1103/physrevlett.93.216403
Geometric Frustration, Electronic Instabilities, and Charge Singlets in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">Y</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi><mml:mi mathvariant="normal">b</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>7</mml:mn></mml:msub></mml:math>
resolves10.1103/physrevb.70.214111
Competing structural instabilities in the ferroelectric Aurivillius compound<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Sr</mml:mi><mml:msub><mml:mi mathvariant="normal">Bi</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">Ta</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>9</mml:mn></mml:msub></mml:mrow></mml:math>
resolves10.1103/physrevb.77.184104
Multiple instabilities in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">Bi</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">Ti</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>12</mml:mn></mml:msub></mml:mrow></mml:math>: A ferroelectric beyond the soft-mode paradigm
resolves10.1103/physrevb.90.115202
Unfolding the band structure of disordered solids: From bound states to high-mobility Kane fermions
resolves10.1016/j.cpc.2011.10.015
Numerical extraction of de Haas–van Alphen frequencies from calculated band energies
resolves10.1103/physrevb.98.045136
Interplay of magnetism and transport in HoBi
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