Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

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

Lattice constants from semilocal density functionals with zero-point phonon correction

(2012) Pan Hao et al.   PHYSICAL REVIEW B

Improved hybrid functional for solids: The HSEsol functional

(2011) Laurids Schimka et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Band convergence and linearization error correction of all-electronGWcalculations: The extreme case of zinc oxide

(2011) Christoph Friedrich et al.   PHYSICAL REVIEW B

Density functional theory and the band gap problem

(2010) John P. Perdew   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

LDA + U and hybrid functional calculations for defects in ZnO, SnO2, and TiO2

(2010) Anderson Janotti et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Systematic investigation of a family of gradient-dependent functionals for solids

(2010) Philipp Haas et al.   PHYSICAL REVIEW B

Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals

(2010) S. J. Clark et al.   PHYSICAL REVIEW B

Modeling ZnO phases using a periodic approach: From bulk to surface and beyond

(2009) Frédéric Labat 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

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

(2009) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances

(2009) Frédéric Labat et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Shape and Size Effects of ZnO Nanocrystals on Photocatalytic Activity

(2009) Anna Mclaren et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Band gap engineering of ZnO via doping with manganese: effect of Mn clustering

(2009) Hilkka Saal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Insight into the performance of GGA functionals for solid-state calculations

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

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

Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree–Fock-type exchange introduce excitonic effects?

(2008) Artur F. Izmaylov et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound

(2008) Yan Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate solid-state band gaps via screened hybrid electronic structure calculations

(2008) Edward N. Brothers et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of a Middle-Range Hybrid Functional

(2008) Thomas M. Henderson et al.   Journal of Chemical Theory and Computation

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Patterned Growth of Vertically Aligned ZnO Nanowire Arrays on Inorganic Substrates at Low Temperature without Catalyst

(2008) Sheng Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory

(2008) L. E. Ramos et al.   PHYSICAL REVIEW B

Comment on “More accurate generalized gradient approximation for solids”

(2008) Yan Zhao et al.   PHYSICAL REVIEW B

Reply to “Comment on ‘More accurate generalized gradient approximation for solids’”

(2008) Zhigang Wu et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS