Understanding band gaps of solids in generalized Kohn–Sham theory

Predicting Band Gaps with Hybrid Density Functionals

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Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

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Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems

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Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE

(2015) Oliver T. Hofmann et al.   ACS Nano

Deviations from piecewise linearity in the solid-state limit with approximate density functionals

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Strongly Constrained and Appropriately Normed Semilocal Density Functional

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Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

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RRS-PBC: a molecular approach for periodic systems

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Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100)

(2013) Norina A. Richter 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

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

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 investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN

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Ab initio molecular simulations with numeric atom-centered orbitals

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A new generalized Kohn–Sham method for fundamental band-gaps in solids

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Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

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Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

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