Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
出版年份 2019 全文链接
标题
Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
作者
关键词
-
出版物
JOURNAL OF APPLIED PHYSICS
Volume 126, Issue 11, Pages 110902
出版商
AIP Publishing
发表日期
2019-09-18
DOI
10.1063/1.5118863
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Cluster expansion based configurational averaging approach to bandgaps of semiconductor alloys
- (2019) Xi Xu et al. JOURNAL OF CHEMICAL PHYSICS
- Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance
- (2019) Hangtian Zhu et al. Nature Communications
- Multi Band Gap Electronic Structure in CH3NH3PbI3
- (2019) Khuong P. Ong et al. Scientific Reports
- Comprehensive search for topological materials using symmetry indicators
- (2019) Feng Tang et al. NATURE
- Real time scissor correction in TD-DFT
- (2019) C-Y Wang et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Nonlinear polarization evolution using time-dependent density functional theory
- (2019) Mitsuharu Uemoto et al. JOURNAL OF CHEMICAL PHYSICS
- Pressure-induced insulator to metal transition of mixed valence compound Ce(O,F)SbS2
- (2019) Ryo Matsumoto et al. JOURNAL OF APPLIED PHYSICS
- Accurate electronic and optical properties of hexagonal germanium for optoelectronic applications
- (2019) Claudia Rödl et al. PHYSICAL REVIEW MATERIALS
- Energy transfer from intense laser pulse to dielectrics in time-dependent density functional theory
- (2019) Atsushi Yamada et al. EUROPEAN PHYSICAL JOURNAL D
- Enhanced thermoelectricity by controlled local structure in bismuth-chalcogenides
- (2019) K. Terashima et al. JOURNAL OF APPLIED PHYSICS
- New horizons in thermoelectric materials: Correlated electrons, organic transport, machine learning, and more
- (2019) Jeffrey J. Urban et al. JOURNAL OF APPLIED PHYSICS
- Local screened Coulomb correction approach to strongly correlated d-electron systems
- (2019) Yue-Chao Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods
- (2019) Kamal Choudhary et al. CHEMISTRY OF MATERIALS
- Large-scale benchmark of exchange-correlation functionals for the determination of electronic band gaps of solids
- (2019) Pedro Borlido et al. Journal of Chemical Theory and Computation
- Assessing the performance of the Tran–Blaha modified Becke–Johnson exchange potential for optical constants of semiconductors in the ultraviolet–visible light region
- (2018) Kousuke Nakano et al. JOURNAL OF APPLIED PHYSICS
- Perspective: Toward efficient GaN-based red light emitting diodes using europium doping
- (2018) Brandon Mitchell et al. JOURNAL OF APPLIED PHYSICS
- Efficient Treatment of Local Meta-generalized Gradient Density Functionals via Auxiliary Density Expansion: The Density Fitting J + X Approximation
- (2018) Alyssa V. Bienvenu et al. Journal of Chemical Theory and Computation
- Local Hybrid Density Functional for Interfaces
- (2018) Pedro Borlido et al. Journal of Chemical Theory and Computation
- Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors
- (2018) Zhi-Hao Cui et al. Journal of Physical Chemistry Letters
- Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study
- (2018) Atahar Parveen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Discovery of ZrCoBi based half Heuslers with high thermoelectric conversion efficiency
- (2018) Hangtian Zhu et al. Nature Communications
- Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
- (2018) Kamal Choudhary et al. Scientific Data
- Beyond triplet: Unconventional superconductivity in a spin-3/2 topological semimetal
- (2018) Hyunsoo Kim et al. Science Advances
- Performance of the strongly constrained and appropriately normed density functional for solid-state materials
- (2018) Eric B. Isaacs et al. PHYSICAL REVIEW MATERIALS
- Study for material analogs of FeSb2 : Material design for thermoelectric materials
- (2018) Chang-Jong Kang et al. PHYSICAL REVIEW MATERIALS
- Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
- (2018) Fabien Tran et al. PHYSICAL REVIEW MATERIALS
- Improved LDA-1/2 method for band structure calculations in covalent semiconductors
- (2018) Kan-Hao Xue et al. COMPUTATIONAL MATERIALS SCIENCE
- From one to three, exploring the rungs of Jacob’s ladder in magnetic alloys
- (2018) Aldo H. Romero et al. EUROPEAN PHYSICAL JOURNAL B
- Density functional approximations for orbital energies and total energies of molecules and solids
- (2018) Evert Jan Baerends JOURNAL OF CHEMICAL PHYSICS
- Assessing the performance of the Tao-Mo semilocal density functional in the projector-augmented-wave method
- (2018) Subrata Jana et al. JOURNAL OF CHEMICAL PHYSICS
- Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators
- (2018) Wei Chen et al. PHYSICAL REVIEW MATERIALS
- Thermal conductivity of perovskite KTaO3 and PbTiO3 from first principles
- (2018) Yuhao Fu et al. PHYSICAL REVIEW MATERIALS
- Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids
- (2018) Fabien Tran et al. JOURNAL OF CHEMICAL PHYSICS
- Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts
- (2018) Xin He et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism
- (2018) Yuhao Fu et al. PHYSICAL REVIEW LETTERS
- Band-Gap Reduction in (BiCrO3)m/(BiFeO3)n Superlattices: Designing Low-Band-Gap Ferroelectrics
- (2018) S. Zhang et al. Physical Review Applied
- Structural and magnetic properties of Cr 2 O 3 at high pressure
- (2017) N.O. Golosova et al. JOURNAL OF ALLOYS AND COMPOUNDS
- II–IV–V2 and III–III–V2 Polytypes as Light Absorbers for Single Junction and Tandem Photovoltaic Devices
- (2017) Mohnish Pandey et al. Journal of Physical Chemistry C
- HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies
- (2017) Pragya Verma et al. Journal of Physical Chemistry C
- An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations
- (2017) Ángel Morales-García et al. Journal of Physical Chemistry C
- HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies
- (2017) Pragya Verma et al. Journal of Physical Chemistry Letters
- Topological Type-II Nodal Line Semimetal and Dirac Semimetal State in Stable Kagome Compound Mg3Bi2
- (2017) Xiaoming Zhang et al. Journal of Physical Chemistry Letters
- Comparative Study of Exchange–Correlation Functional and Potential for Evaluating Thermoelectric Transport Properties in d0 Perovskite Oxides
- (2017) Isao Ohkubo et al. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
- Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
- (2017) Narbe Mardirossian et al. MOLECULAR PHYSICS
- Efficient perovskite light-emitting diodes featuring nanometre-sized crystallites
- (2017) Zhengguo Xiao et al. Nature Photonics
- From the Kohn–Sham band gap to the fundamental gap in solids. An integer electron approach
- (2017) E. J. Baerends PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Single Nodal Loop of Accidental Degeneracies in Minimal Symmetry: Triclinic CaAs3
- (2017) Y. Quan et al. PHYSICAL REVIEW LETTERS
- Understanding band gaps of solids in generalized Kohn–Sham theory
- (2017) John P. Perdew et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
- (2017) Ying Wang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Density functional theory is straying from the path toward the exact functional
- (2017) Michael G. Medvedev et al. SCIENCE
- Erratum: Electronic fitness function for screening semiconductors as thermoelectric materials [Phys. Rev. Materials 1 , 065405 (2017)]
- (2017) Guangzong Xing et al. PHYSICAL REVIEW MATERIALS
- Electronic fitness function for screening semiconductors as thermoelectric materials
- (2017) Guangzong Xing et al. PHYSICAL REVIEW MATERIALS
- Properties of the ferroelectric visible light absorbing semiconductors: Sn2P2S6 and Sn2P2Se6
- (2017) Yuwei Li et al. PHYSICAL REVIEW MATERIALS
- Electronic structure of SrSn2As2 near the topological critical point
- (2017) L.-Y. Rong et al. Scientific Reports
- A simple model for the Slater exchange potential and its performance for solids
- (2016) Kati Finzel et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Kinetic-energy-density dependent semilocal exchange-correlation functionals
- (2016) Fabio Della Sala et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Lead nitrate hydroxide: A strong second-order optical nonlinearity acentric crystal with high laser damage thresholds
- (2016) A. H. Reshak JOURNAL OF APPLIED PHYSICS
- Direct optical transitions at K- and H-point of Brillouin zone in bulk MoS2, MoSe2, WS2, and WSe2
- (2016) J. Kopaczek et al. JOURNAL OF APPLIED PHYSICS
- Resolution of the Band Gap Prediction Problem for Materials Design
- (2016) Jason M. Crowley et al. Journal of Physical Chemistry Letters
- Chiral Weyl Pockets and Fermi Surface Topology of the Weyl Semimetal TaAs
- (2016) F. Arnold et al. PHYSICAL REVIEW LETTERS
- Ideal Weyl Semimetals in the ChalcopyritesCuTlSe2,AgTlTe2,AuTlTe2, andZnPbAs2
- (2016) Jiawei Ruan et al. PHYSICAL REVIEW LETTERS
- Electronic Structure ofYbB6: Is it a Topological Insulator or Not?
- (2016) Chang-Jong Kang et al. PHYSICAL REVIEW LETTERS
- Pairing ofj=3/2Fermions in Half-Heusler Superconductors
- (2016) P. M. R. Brydon et al. PHYSICAL REVIEW LETTERS
- Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry
- (2016) Jianmin Tao et al. PHYSICAL REVIEW LETTERS
- On the applicability of hybrid functionals for predicting fundamental properties of metals
- (2016) Weiwei Gao et al. SOLID STATE COMMUNICATIONS
- Designing high-performance layered thermoelectric materials through orbital engineering
- (2016) Jiawei Zhang et al. Nature Communications
- Negative magnetoresistance without well-defined chirality in the Weyl semimetal TaP
- (2016) Frank Arnold et al. Nature Communications
- Band gap and work function tailoring of SnO2 for improved transparent conducting ability in photovoltaics
- (2016) Alex M. Ganose et al. Journal of Materials Chemistry C
- Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions
- (2016) Weiwei Gao et al. Scientific Reports
- Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory
- (2015) Shunsuke A. Sato et al. JOURNAL OF CHEMICAL PHYSICS
- How Close Are the Slater and Becke–Roussel Potentials in Solids?
- (2015) Fabien Tran et al. Journal of Chemical Theory and Computation
- Large Scale GW Calculations
- (2015) Marco Govoni et al. Journal of Chemical Theory and Computation
- Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
- (2015) Filip A. Rasmussen et al. Journal of Physical Chemistry C
- Controlling ultrafast currents by the nonlinear photogalvanic effect
- (2015) Georg Wachter et al. NEW JOURNAL OF PHYSICS
- Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments
- (2015) Matteo Gerosa et al. PHYSICAL REVIEW B
- Computation of the Kohn-Sham orbital kinetic energy density in the full-potential linearized augmented plane-wave method
- (2015) Lin-Hui Ye PHYSICAL REVIEW B
- Topological states inα−Snand HgTe quantum wells: A comparison ofab initioresults
- (2015) Sebastian Küfner et al. PHYSICAL REVIEW B
- Exchange-correlation potentials with proper discontinuities for physically meaningful Kohn-Sham eigenvalues and band structures
- (2015) Andreas Görling PHYSICAL REVIEW B
- Accurate band gaps of extended systems via efficient vertex corrections inGW
- (2015) Wei Chen et al. PHYSICAL REVIEW B
- Time-dependent density functional theory of high-intensity short-pulse laser irradiation on insulators
- (2015) S. A. Sato et al. PHYSICAL REVIEW B
- Comparison between exact and semilocal exchange potentials: An all-electron study for solids
- (2015) Fabien Tran et al. PHYSICAL REVIEW B
- Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional
- (2015) Vojtěch Vlček et al. PHYSICAL REVIEW B
- Strongly Constrained and Appropriately Normed Semilocal Density Functional
- (2015) Jianwei Sun et al. PHYSICAL REVIEW LETTERS
- Semilocal density functional obeying a strongly tightened bound for exchange
- (2015) Jianwei Sun et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Connecting Thermoelectric Performance and Topological-Insulator Behavior:Bi2Te3andBi2Te2Sefrom First Principles
- (2015) Hongliang Shi et al. Physical Review Applied
- Two-dimensional topological insulators with tunable band gaps: Single-layer HgTe and HgSe
- (2015) Jin Li et al. Scientific Reports
- An atlas of two-dimensional materials
- (2014) Pere Miró et al. CHEMICAL SOCIETY REVIEWS
- Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations
- (2014) Eli Kraisler et al. JOURNAL OF CHEMICAL PHYSICS
- Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation
- (2014) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory
- (2014) F. G. Eich et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking the AK13 Exchange Functional: Ionization Potentials and Electron Affinities
- (2014) Tiago F. T. Cerqueira et al. Journal of Chemical Theory and Computation
- Modeling of Lead Halide Perovskites for Photovoltaic Applications
- (2014) Radi A. Jishi et al. Journal of Physical Chemistry C
- Dynamic computing random access memory
- (2014) F L Traversa et al. NANOTECHNOLOGY
- Topological insulator to Dirac semimetal transition driven by sign change of spin-orbit coupling in thallium nitride
- (2014) Xian-Lei Sheng et al. PHYSICAL REVIEW B
- Fcenter in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches
- (2014) Ferenc Karsai et al. PHYSICAL REVIEW B
- Self-consistent hybrid functional for condensed systems
- (2014) Jonathan H. Skone et al. PHYSICAL REVIEW B
- Ab InitioSimulation of Electrical Currents Induced by Ultrafast Laser Excitation of Dielectric Materials
- (2014) Georg Wachter et al. PHYSICAL REVIEW LETTERS
- New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations
- (2014) Ivano E. Castelli et al. Advanced Energy Materials
- Implementation of the modified Becke–Johnson meta-GGA functional in Quantum Espresso
- (2013) Éric Germaneau et al. COMPUTER PHYSICS COMMUNICATIONS
- Electronic properties of III-nitride semiconductors: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potential
- (2013) Rafael B. Araujo et al. JOURNAL OF APPLIED PHYSICS
- Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation
- (2013) Hong Jiang JOURNAL OF CHEMICAL PHYSICS
- Determination of the Insulation Gap of Uranium Oxides by Spectroscopic Ellipsometry and Density Functional Theory
- (2013) Heming He et al. Journal of Physical Chemistry C
- Magnetic anisotropy of FeO and CoO: the influence of gradient corrections on exchange and correlation
- (2013) Andreas Schrön et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO
- (2013) Roland Gillen et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter
- (2013) David Koller et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Electronic excitations and the Becke-Johnson potential: The need for and the problem of transforming model potentials to functional derivatives
- (2013) Andreas Karolewski et al. PHYSICAL REVIEW A
- Strain effects to optimize thermoelectric properties of hole-doped La2NiO4+δviaab initiocalculations
- (2013) Victor Pardo et al. PHYSICAL REVIEW B
- Modified Becke-Johnson potential investigation of half-metallic Heusler compounds
- (2013) Markus Meinert PHYSICAL REVIEW B
- Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr
- (2013) Bing Xiao et al. PHYSICAL REVIEW B
- Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory
- (2013) David Waroquiers et al. PHYSICAL REVIEW B
- Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks
- (2013) Xinguo Ren et al. PHYSICAL REVIEW B
- Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction
- (2013) Jeng-Da Chai et al. PHYSICAL REVIEW LETTERS
- Novel Family of Chiral-Based Topological Insulators: Elemental Tellurium under Strain
- (2013) Luis A. Agapito et al. PHYSICAL REVIEW LETTERS
- High Three-Dimensional Thermoelectric Performance from Low-Dimensional Bands
- (2013) David Parker et al. PHYSICAL REVIEW LETTERS
- Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
- (2013) R. Armiento et al. PHYSICAL REVIEW LETTERS
- Libxc: A library of exchange and correlation functionals for density functional theory
- (2012) Miguel A.L. Marques et al. COMPUTER PHYSICS COMMUNICATIONS
- New cubic perovskites for one- and two-photon water splitting using the computational materials repository
- (2012) Ivano E. Castelli et al. Energy & Environmental Science
- Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
- (2012) Weitao Yang et al. JOURNAL OF CHEMICAL PHYSICS
- Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
- (2012) Roberto Peverati et al. JOURNAL OF CHEMICAL PHYSICS
- Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
- (2012) Roberto Peverati et al. Journal of Chemical Theory and Computation
- Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional
- (2012) M J Lucero et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Hybrid Functional Study of the Structural and Electronic Properties of Co and Ni
- (2012) Young-Rok Jang et al. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
- An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
- (2012) Roberto Peverati et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Strain tuning of topological band order in cubic semiconductors
- (2012) Wanxiang Feng et al. PHYSICAL REVIEW B
- Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential
- (2012) Walid Hetaba et al. PHYSICAL REVIEW B
- Improving the modified Becke-Johnson exchange potential
- (2012) David Koller et al. PHYSICAL REVIEW B
- Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt
- (2012) Fabien Tran et al. PHYSICAL REVIEW B
- Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies
- (2012) Jun Yan et al. PHYSICAL REVIEW B
- Comprehensive picture ofVO2from band theory
- (2012) Zhiyong Zhu et al. PHYSICAL REVIEW B
- Electronic structure of CrN: A comparison between different exchange correlation potentials
- (2012) A. S. Botana et al. PHYSICAL REVIEW B
- Optical and electronic properties of Si3N4andα-SiO2
- (2012) G. Kresse et al. PHYSICAL REVIEW B
- Precise response functions in all-electron methods: Application to the optimized-effective-potential approach
- (2012) Markus Betzinger et al. PHYSICAL REVIEW B
- Thermoelectric properties of AgGaTe2and related chalcopyrite structure materials
- (2012) David Parker et al. PHYSICAL REVIEW B
- Band inversion mechanism in topological insulators: A guideline for materials design
- (2012) Zhiyong Zhu et al. PHYSICAL REVIEW B
- Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
- (2012) Liping Yu et al. PHYSICAL REVIEW LETTERS
- On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
- (2012) Fabien Tran PHYSICS LETTERS A
- Band gap of InxGa1−xN: A first principles analysis
- (2011) Mathieu César et al. APPLIED PHYSICS LETTERS
- Challenges for Density Functional Theory
- (2011) Aron J. Cohen et al. CHEMICAL REVIEWS
- Spin–orbit and modified Becke–Johnson potential effects on the electronic properties of bulk Ge: A density functional theory study
- (2011) P.V. Smith et al. COMPUTATIONAL MATERIALS SCIENCE
- Computational screening of perovskite metal oxides for optimal solar light capture
- (2011) Ivano E. Castelli et al. Energy & Environmental Science
- Improved hybrid functional for solids: The HSEsol functional
- (2011) Laurids Schimka et al. JOURNAL OF CHEMICAL PHYSICS
- Erratum: Band convergence and linearization error correction of all-electronGWcalculations: The extreme case of zinc oxide [Phys. Rev. B10.1103/PhysRevB.83.08110183, 081101(R) (2011)]
- (2011) Christoph Friedrich et al. PHYSICAL REVIEW B
- Merits and limits of the modified Becke-Johnson exchange potential
- (2011) David Koller et al. PHYSICAL REVIEW B
- Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
- (2011) Fabien Tran et al. PHYSICAL REVIEW B
- Density-based mixing parameter for hybrid functionals
- (2011) Miguel A. L. Marques et al. PHYSICAL REVIEW B
- Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
- (2011) Jianwei Sun et al. PHYSICAL REVIEW B
- Band convergence and linearization error correction of all-electronGWcalculations: The extreme case of zinc oxide
- (2011) Christoph Friedrich et al. PHYSICAL REVIEW B
- Three-Dimensional Topological Insulators inI−III−VI2andII−IV−V2Chalcopyrite Semiconductors
- (2011) Wanxiang Feng et al. PHYSICAL REVIEW LETTERS
- Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential
- (2011) Xavier Andrade et al. PHYSICAL REVIEW LETTERS
- Erratum: Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry [Phys. Rev. Lett.103, 026403 (2009)]
- (2011) John P. Perdew et al. PHYSICAL REVIEW LETTERS
- VO2: A Novel View from Band Theory
- (2011) V. Eyert PHYSICAL REVIEW LETTERS
- Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids
- (2011) Xiao Zheng et al. PHYSICAL REVIEW LETTERS
- Universal correction for the Becke–Johnson exchange potential
- (2010) E. Räsänen et al. JOURNAL OF CHEMICAL PHYSICS
- Becke-Johnson-type exchange potential for two-dimensional systems
- (2010) S. Pittalis et al. PHYSICAL REVIEW B
- Effect of substrate strain on calculated magnetic properties and magnetic anisotropy energy of CoO
- (2010) A. Boussendel et al. PHYSICAL REVIEW B
- Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors
- (2010) Yoon-Suk Kim et al. PHYSICAL REVIEW B
- Kohn-Sham potential with discontinuity for band gap materials
- (2010) M. Kuisma et al. PHYSICAL REVIEW B
- First-principles modeling of localizeddstates with theGW@LDA+Uapproach
- (2010) Hong Jiang et al. PHYSICAL REVIEW B
- Structure and optical properties of high light output halide scintillators
- (2010) David J. Singh PHYSICAL REVIEW B
- Screened exchange density functional applied to solids
- (2010) Stewart J. Clark et al. PHYSICAL REVIEW B
- Half-Heusler topological insulators: A first-principles study with the Tran-Blaha modified Becke-Johnson density functional
- (2010) Wanxiang Feng et al. PHYSICAL REVIEW B
- Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional
- (2010) David J. Singh PHYSICAL REVIEW B
- Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach
- (2010) Bi-Ching Shih et al. PHYSICAL REVIEW LETTERS
- Efficient Band Gap Prediction for Solids
- (2010) M. K. Y. Chan et al. PHYSICAL REVIEW LETTERS
- Surface reactions of uranium oxide powder, thin films and single crystals
- (2010) H. Idriss SURFACE SCIENCE REPORTS
- How to tell when a model Kohn–Sham potential is not a functional derivative
- (2009) Alex P. Gaiduk et al. JOURNAL OF CHEMICAL PHYSICS
- Calculation of semiconductor band gaps with the M06-L density functional
- (2009) Yan Zhao et al. JOURNAL OF CHEMICAL PHYSICS
- Reconstruction of Density Functionals from Kohn−Sham Potentials by Integration along Density Scaling Paths
- (2009) Alex P. Gaiduk et al. Journal of Chemical Theory and Computation
- Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional
- (2009) A. Karolewski et al. Journal of Chemical Theory and Computation
- First-principles study of the optical properties of BeO in its ambient and high-pressure phases
- (2009) David Groh et al. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
- Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
- (2009) John P. Perdew et al. PHYSICAL REVIEW LETTERS
- Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)]
- (2009) John P. Perdew et al. PHYSICAL REVIEW LETTERS
- Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
- (2009) Fabien Tran et al. PHYSICAL REVIEW LETTERS
- Band structure calculations based on screened Fock exchange method
- (2008) Tomomi Shimazaki et al. CHEMICAL PHYSICS LETTERS
- Neutron Diffraction Study of Mesoporous and Bulk Hematite, α-Fe2O3
- (2008) A. H. Hill et al. CHEMISTRY OF MATERIALS
- A family of model Kohn–Sham potentials for exact exchange
- (2008) Viktor N. Staroverov JOURNAL OF CHEMICAL PHYSICS
- Virial exchange energies from model exact-exchange potentials
- (2008) Alex P. Gaiduk et al. JOURNAL OF CHEMICAL PHYSICS
- Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional
- (2008) R. Armiento et al. PHYSICAL REVIEW B
- Approximation to density functional theory for the calculation of band gaps of semiconductors
- (2008) Luiz G. Ferreira et al. PHYSICAL REVIEW B
- Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations
- (2008) Audrius Alkauskas et al. PHYSICAL REVIEW LETTERS
- Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
- (2008) John P. Perdew et al. PHYSICAL REVIEW LETTERS
- Orbital-dependent density functionals: Theory and applications
- (2008) Stephan Kümmel et al. REVIEWS OF MODERN PHYSICS
- First-principles consistent description of monoxides FeO, CoO and NiO
- (2007) R.J. Radwanski et al. PHYSICA B-CONDENSED MATTER
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search