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

Corrigendum: Comparative study of van der Waals corrections to the bulk properties of graphite (2015J. Phys.: Condens. Matter27415502)

(2016) Celso R C Rêgo et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

On the applicability of hybrid functionals for predicting fundamental properties of metals

(2016) Weiwei Gao et al.   SOLID STATE COMMUNICATIONS

Van der Waals density functional theory study for bulk solids with BCC, FCC, and diamond structures

(2015) Jinwoo Park et al.   CURRENT APPLIED PHYSICS

On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors

(2015) M. Råsander et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation

(2015) Rafael Sarmiento-Pérez et al.   Journal of Chemical Theory and Computation

Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry

(2015) Pascal Pernot et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessing the accuracy of the van der Waals density functionals for rare-gas and small molecular systems

(2015) Martin Callsen et al.   PHYSICAL REVIEW B

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Semilocal density functional obeying a strongly tightened bound for exchange

(2015) Jianwei Sun et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

van der Waals forces in density functional theory: a review of the vdW-DF method

(2015) Kristian Berland et al.   REPORTS ON PROGRESS IN PHYSICS

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Assessment of the TCA functional in computational chemistry and solid-state physics

(2015) E. Fabiano et al.   THEORETICAL CHEMISTRY ACCOUNTS

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections

(2014) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Testing several recent van der Waals density functionals for layered structures

(2014) Torbjörn Björkman   JOURNAL OF CHEMICAL PHYSICS

mBEEF: An accurate semi-local Bayesian error estimation density functional

(2014) Jess Wellendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

(2014) Patanachai Janthon et al.   Journal of Chemical Theory and Computation

Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)

(2014) Alexander Hoffmann et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

DFT-D3 Study of Some Molecular Crystals

(2014) Jonas Moellmann et al.   Journal of Physical Chemistry C

Calculated formation and reaction energies of3dtransition metal oxides using a hierarchy of exchange-correlation functionals

(2014) Jun Yan et al.   PHYSICAL REVIEW B

van der Waals density functional made accurate

(2014) Ikutaro Hamada   PHYSICAL REVIEW B

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

(2014) Kristian Berland et al.   PHYSICAL REVIEW B

Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

(2013) K. Lejaeghere et al.   CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence

(2013) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Nonlocal van der Waals functionals: The case of rare-gas dimers and solids” [J. Chem. Phys. 138, 204103 (2013)]

(2013) Fabien Tran et al.   JOURNAL OF CHEMICAL PHYSICS

Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals

(2013) Patanachai Janthon et al.   Journal of Chemical Theory and Computation

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results

(2013) Laurids Schimka et al.   PHYSICAL REVIEW B

Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr

(2013) Bing Xiao et al.   PHYSICAL REVIEW B

Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding

(2013) Thomas Olsen et al.   PHYSICAL REVIEW B

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

(2013) Tomáš Bučko et al.   PHYSICAL REVIEW B

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Quantum Monte Carlo applied to solids

(2013) Luke Shulenburger et al.   PHYSICAL REVIEW B

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form

(2012) E. Fabiano et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error

(2012) Dipankar Roy et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation

(2012) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

An Assessment of the vdW-TS Method for Extended Systems

(2012) W. A. Al-Saidi et al.   Journal of Chemical Theory and Computation

Improved description of soft layered materials with van der Waals density functional theory

(2012) Gabriella Graziano et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Are we van der Waals ready?

(2012) T Björkman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A DFT-D study of structural and energetic properties of TiO2modifications

(2012) Jonas Moellmann et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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 Study of the Structural and Electronic Properties of Co and Ni

(2012) Young-Rok Jang et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Erratum: Lattice constants from semilocal density functionals with zero-point phonon correction [Phys. Rev. B85, 014111 (2012)]

(2012) Pan Hao et al.   PHYSICAL REVIEW B

Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt

(2012) Fabien Tran et al.   PHYSICAL REVIEW B

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

van der Waals density functional for solids

(2012) Torbjörn Björkman   PHYSICAL REVIEW B

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

(2012) T. Björkman et al.   PHYSICAL REVIEW LETTERS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2

(2011) Ossama Kullie et al.   CHEMICAL PHYSICS

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Improved hybrid functional for solids: The HSEsol functional

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

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

(2011) Noa Marom et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set

(2011) Fabien Tran et al.   PHYSICAL REVIEW B

Construction of an optimal GGA functional for molecules and solids

(2011) Philipp Haas et al.   PHYSICAL REVIEW B

Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional

(2011) Jianwei Sun et al.   PHYSICAL REVIEW B

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

(2011) Jianwei Sun et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Erratum: Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry [Phys. Rev. Lett.103, 026403 (2009)]

(2011) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

(2010) Felix O. Kannemann et al.   Journal of Chemical Theory and Computation

Global Hybrid Functionals: A Look at the Engine under the Hood

(2010) Gábor I. Csonka et al.   Journal of Chemical Theory and Computation

Improved interaction energy benchmarks for dimers of biological relevance

(2010) Rafał Podeszwa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-range van der Waals attraction and alkali-metal lattice constants

(2010) Jianmin Tao et al.   PHYSICAL REVIEW B

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

(2010) Philipp Haas et al.   PHYSICAL REVIEW B

Generalized gradient approximation bridging the rapidly and slowly varying density regimes: A PBE-like functional for hybrid interfaces

(2010) Eduardo Fabiano et al.   PHYSICAL REVIEW B

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids

(2010) Judith Harl et al.   PHYSICAL REVIEW B

Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation

(2010) S. Lebègue et al.   PHYSICAL REVIEW LETTERS

Calculation of semiconductor band gaps with the M06-L density functional

(2009) Yan Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

(2009) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Regularized Gradient Expansion for Atoms, Molecules, and Solids

(2009) Adrienn Ruzsinszky et al.   Journal of Chemical Theory and Computation

Treatment of Layered Structures Using a Semilocal meta-GGA Density Functional

(2009) Georg K. H. Madsen et al.   Journal of Physical Chemistry Letters

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Erratum: Calculation of the lattice constant of solids with semilocal functionals [Phys. Rev. B79, 085104 (2009)]

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

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

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Nature and Strength of Interlayer Binding in Graphite

(2009) Leonardo Spanu et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Band structure calculations based on screened Fock exchange method

(2008) Tomomi Shimazaki et al.   CHEMICAL PHYSICS LETTERS

The AM05 density functional applied to solids

(2008) Ann E. Mattsson 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

Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems

(2008) M. Ropo et al.   PHYSICAL REVIEW B

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

(2008) Judith Harl et al.   PHYSICAL REVIEW B

Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

(2008) Alexandre Tkatchenko et al.   PHYSICAL REVIEW B

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

(2008) Zhigang Wu et al.   PHYSICAL REVIEW B

Perdewet al.Reply:

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