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

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

New accurate reference energies for the G2/97 test set

(2012) Robin Haunschild et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

A meta-GGA Made Free of the Order of Limits Anomaly

(2012) Adrienn Ruzsinszky et al.   Journal of Chemical Theory and Computation

Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2012) Pan Hao et al.   Journal of Chemical Theory and Computation

Van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom

(2012) Adrienn Ruzsinszky et al.   PHYSICAL REVIEW LETTERS

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory

(2012) Robin Haunschild et al.   THEORETICAL CHEMISTRY ACCOUNTS

Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces

(2011) Lara Ferrighi et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

(2011) Jianwei Sun 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

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

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

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

Correlation energy of the uniform electron gas from an interpolation between high- and low-density limits

(2010) Jianwei Sun et al.   PHYSICAL REVIEW B

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

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

Local hybrids as a perturbation to global hybrid functionals

(2009) Robin Haunschild et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics

(2009) Felix O. Kannemann et al.   Journal of Chemical Theory and Computation

The RPA Atomization Energy Puzzle

(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

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov 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

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction

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

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

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