Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory

scientific article published on 12 April 2017

Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1021/ACS.JPCA.7B02882
P932PMC publication ID5423078
P698PubMed publication ID28402113

P50authorPeter BlahaQ54240330
P2093author name stringFabien Tran
P2860cites workDevelopment of the Colle-Salvetti correlation-energy formula into a functional of the electron densityQ21708802
Density-functional exchange-energy approximation with correct asymptotic behaviorQ21709057
Generalized Gradient Approximation Made SimpleQ25938998
Accurate and simple analytic representation of the electron-gas correlation energyQ26778422
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlationQ27342464
Challenges for density functional theory.Q34242324
Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation.Q35089818
How close are the Slater and Becke-Roussel potentials in solids?Q41885126
Resolution of the Band Gap Prediction Problem for Materials DesignQ44741858
Band gaps from the Tran-Blaha modified Becke-Johnson approach: a systematic investigationQ44835933
Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO.Q44972720
HLE16: A Local Kohn-Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies.Q48107748
Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerationsQ48863624
Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theoryQ49135094
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional.Q51631769
How to tell when a model Kohn-Sham potential is not a functional derivative.Q51805602
A simple effective potential for exchange.Q51939551
Predicting Band Gaps with Hybrid Density Functionals.Q54477383
Improved hybrid functional for solids: The HSEsol functionalQ60661128
Hybrid functionals applied to extended systemsQ60661193
Accurate Quasiparticle Spectra from Self-ConsistentGWCalculations with Vertex CorrectionsQ60661212
Hybrid functionals for solids with an optimized Hartree–Fock mixing parameterQ62679902
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation PotentialQ62679985
Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximationsQ74378825
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energiesQ77982679
Applications of Engel and Vosko's generalized gradient approximation in solidsQ78112678
Generalized Kohn-Sham schemes and the band-gap problemQ78151332
Influence of the exchange screening parameter on the performance of screened hybrid functionalsQ79439569
Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functionalQ83646496
Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal FunctionalQ86812199
Orbital localization, charge transfer, and band gaps in semilocal density-functional theoryQ87186345
P433issue17
P407language of work or nameEnglishQ1860
P304page(s)3318-3325
P577publication date2017-04-12
P1433published inJournal of Physical Chemistry AQ745688
P1476titleImportance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory
P478volume121

Reverse relations

cites work (P2860)
Q53684892Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms.
Q90283208Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations
Q91882820Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids

Search more.