Performance of the strongly constrained and appropriately normed density functional for solid-state materials

Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces

(2018) Alejandro J. Garza et al.   Journal of Chemical Theory and Computation

Efficient first-principles prediction of solid stability: Towards chemical accuracy

(2018) Yubo Zhang et al.   npj Computational Materials

Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

(2017) Yi Yao et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites

(2017) Menno Bokdam et al.   PHYSICAL REVIEW LETTERS

Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality

(2017) Abhirup Patra et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

(2017) Ilkka Kylänpää et al.   PHYSICAL REVIEW MATERIALS

Semilocal density functionals and constraint satisfaction

(2016) John P. Perdew 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

Hartree potential dependent exchange functional

(2016) Lucian A. Constantin et al.   JOURNAL OF CHEMICAL PHYSICS

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

(2016) Fabien Tran et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2016) Jianwei Sun et al.   Nature Chemistry

Exchange-Correlation Catastrophe in Cu-Au: A Challenge for Semilocal Density Functional Approximations

(2016) Li-Yun Tian et al.   PHYSICAL REVIEW LETTERS

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

(2016) Haowei Peng et al.   Physical Review X

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

Gedanken densities and exact constraints in density functional theory

(2014) John P. Perdew et al.   JOURNAL OF CHEMICAL PHYSICS

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

(2013) Burak Himmetoglu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Approaching chemical accuracy with density functional calculations: Diatomic energy corrections

(2013) Scott Grindy et al.   PHYSICAL REVIEW B

Rung 3.5 density functionals: Another step on Jacob's ladder

(2012) Benjamin G. Janesko   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

(2012) Vladan Stevanović et al.   PHYSICAL REVIEW B

Density functional theory and the band gap problem

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

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

The AM05 density functional applied to solids

(2008) Ann E. Mattsson et al.   JOURNAL OF CHEMICAL PHYSICS