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First-principles study of configurational disorder in B 4 C using a superatom-special quasirandom structure methodPhotocatalytic Water Splitting-The Untamed Dream: A Review of Recent AdvancesHigh-mobility transport anisotropy and linear dichroism in few-layer black phosphorus.First-principles electronic structure calculations for the whole spinel oxide solid solution range MnxCo3-xO4 (0 ≤ x ≤ 3) and their comparison with experimental data.The role of the reference state in long-range random phase approximation correlation.The d-p band-inversion topological insulator in bismuth-based skutterudites.Molecular energies from an incremental fragmentation method.High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theoryOn the Stability of Cyclophane Derivates Using a Molecular Fragmentation Method.Location and Electronic Nature of Phosphorus in the Si Nanocrystal--SiO2 System.g-B3N3C: a novel two-dimensional graphite-like material.Negative magnetoresistance without well-defined chirality in the Weyl semimetal TaP.Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo6S8 cathode.Density functional theory calculations for the band gap and formation energy of Pr4-xCaxSi12O3+xN18-x; a highly disordered compound with low symmetry and a large cell size.Using the electron localization function to correct for confinement physics in semi-local density functional theory.Investigation of the bipolar effect in the thermoelectric material CaMg2Bi2 using a first-principles study.Monte Carlo Simulations of Electron Energy-Loss Spectra with the Addition of Fine Structure from Density Functional Theory Calculations.Detailed Monte Carlo Simulation of electron transport and electron energy loss spectra.Electronic structure of SrSn2As2 near the topological critical pointOn the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals.Electronic structure and bandgap of γ-Al2O3 compound using mBJ exchange potentialHow close are the Slater and Becke-Roussel potentials in solids?Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory.Influence of the modified Becke-Johnson exchange potential on thermoelectric properties: application to Mg2Si.Band gaps from the Tran-Blaha modified Becke-Johnson approach: a systematic investigation.Assessment of density functional methods with correct asymptotic behavior.Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set.Extremely high magnetoresistance and conductivity in the type-II Weyl semimetals WP2 and MoP2.High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds.Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue.Soft Chemistry, Coloring and Polytypism in Filled Tetrahedral Semiconductors: Toward Enhanced Thermoelectric and Battery Materials.The chiral anomaly and thermopower of Weyl fermions in the half-Heusler GdPtBi.A family of model Kohn-Sham potentials for exact exchange.Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations.Hierarchy of model Kohn-Sham potentials for orbital-dependent functionals: a practical alternative to the optimized effective potential method.One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation.Kohn-Sham exchange-correlation potentials from second-order reduced density matrices.Oxygen-driven transition from two-dimensional to three-dimensional transport behaviour in β-Li3PS4 electrolyte.Surface electronic structure calculations using the MBJLDA potential: application to Si(111)2 × 1.ZnGeSb2: a promising thermoelectric material with tunable ultra-high conductivity.
P2860
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P2860
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
A simple effective potential for exchange.
@en
A simple effective potential for exchange.
@nl
type
label
A simple effective potential for exchange.
@en
A simple effective potential for exchange.
@nl
prefLabel
A simple effective potential for exchange.
@en
A simple effective potential for exchange.
@nl
P2860
P356
P1476
A simple effective potential for exchange.
@en
P2093
Axel D Becke
Erin R Johnson
P2860
P304
P356
10.1063/1.2213970
P407
P577
2006-06-01T00:00:00Z