Density functional theory is straying from the path toward the exact functional

Z-effect reversal in carboxylic acid associates

(2016) Michael G. Medvedev et al.   CHEMICAL COMMUNICATIONS

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

(2016) Jianwei Sun et al.   Nature Chemistry

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

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

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

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING 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

A density difference based analysis of orbital-dependent exchange-correlation functionals

(2013) Ireneusz Grabowski et al.   MOLECULAR PHYSICS

Understanding and Reducing Errors in Density Functional Calculations

(2013) Min-Cheol Kim et al.   PHYSICAL REVIEW LETTERS

An improved B3LYP method in the calculation of organic thermochemistry and reactivity

(2013) Lilin Lu et al.   Computational and Theoretical Chemistry

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

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

Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient

(2012) Roberto Peverati et al.   Journal of Chemical Theory and Computation

A Density Functional with Spherical Atom Dispersion Terms

(2012) Amy Austin et al.   Journal of Chemical Theory and Computation

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

On the transferability of QTAIMC descriptors derived from X-ray diffraction data and DFT calculations: substituted hydropyrimidine derivatives

(2011) A. A. Rykounov et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

(2011) Roberto Peverati et al.   JOURNAL OF CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the Influence of Density Functional Approximations on Some Local Bader’s Atoms-in-Molecules Properties

(2011) Vincent Tognetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

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

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Density Functionals with Broad Applicability in Chemistry

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

The densities produced by the density functional theory: Comparison to full configuration interaction

(2008) Arteum D. Bochevarov 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

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai 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

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

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

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