MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids

(2016) Haoyu S. Yu et al.   Journal of Chemical Theory and Computation

Theoretical DFT study of homonuclear and binary transition-metal dimers

(2015) Alvaro Posada-Borbón et al.   CHEMICAL PHYSICS LETTERS

Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme

(2015) Shaohong L. Li et al.   Journal of Chemical Theory and Computation

Assessment of DFT Methods for Computing Activation Energies of Mo/W-Mediated Reactions

(2015) Lianrui Hu et al.   Journal of Chemical Theory and Computation

Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms

(2015) Haoyu Yu et al.   Journal of Chemical Theory and Computation

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

(2015) Xuefei Xu et al.   Journal of Chemical Theory and Computation

Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules

(2015) Matteo Piccardo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole

(2015) Shaohong L. Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals

(2015) Haoyu S. Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Controversial electronic structures and energies of Fe2, ${\rm Fe}_2^ +$ Fe 2+, and ${\rm Fe}_2^ -$ Fe 2− resolved by RASPT2 calculations

(2014) Chad E. Hoyer et al.   JOURNAL OF CHEMICAL PHYSICS

Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection

(2014) Shaohong L. Li et al.   JOURNAL OF CHEMICAL PHYSICS

New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals

(2014) Thomas Weymuth et al.   Journal of Chemical Theory and Computation

What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange–Correlation Functionals?

(2014) Haoyu Yu et al.   Journal of Chemical Theory and Computation

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

An isomeric reaction benchmark set to test if the performance of state-of-the-art density functionals can be regarded as independent of the external potential

(2014) Tobias Schwabe   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Performance of Density Functionals for Activation Energies of Zr-Mediated Reactions

(2013) Yuanyuan Sun et al.   Journal of Chemical Theory and Computation

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

(2013) Wenjing Zhang et al.   Journal of Chemical Theory and Computation

Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations

(2013) Sijie Luo et al.   Journal of Chemical Theory and Computation

Performance of Density Functionals for Activation Energies of Re-Catalyzed Organic Reactions

(2013) Yihua Sun et al.   Journal of Chemical Theory and Computation

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Spin in density-functional theory

(2012) Christoph R. Jacob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

(2012) Miho Isegawa et al.   JOURNAL OF CHEMICAL PHYSICS

How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms?

(2012) Sijie Luo et al.   Journal of Chemical Theory and Computation

Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals

(2012) Oleg A. Vydrov et al.   Journal of Chemical Theory and Computation

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

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

Self-interaction correction scheme for approximate Kohn-Sham potentials

(2012) Alex P. Gaiduk et al.   PHYSICAL REVIEW A

Improved Electronic Excitation Energies from Shape-Corrected Semilocal Kohn-Sham Potentials

(2012) Alex P. Gaiduk et al.   PHYSICAL REVIEW LETTERS

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

(2011) Lars Goerigk et al.   CHEMPHYSCHEM

Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method

(2011) Katrina M. de Lange et al.   JOURNAL OF CHEMICAL PHYSICS

Explicit correlation and basis set superposition error: The structure and energy of carbon dioxide dimer

(2011) Jordan D. McMahon et al.   JOURNAL OF CHEMICAL PHYSICS

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

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall et al.   JOURNAL OF CHEMICAL PHYSICS

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

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

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

(2010) Marco Caricato et al.   Journal of Chemical Theory and Computation

Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory☆

(2010) Boris B. Averkiev et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

(2010) Sebastian Kozuch et al.   Journal of Physical Chemistry C

Toward improved density functionals for the correlation energy

(2009) Ajit J. Thakkar et al.   JOURNAL OF CHEMICAL PHYSICS

Can short-range hybrids describe long-range-dependent properties?

(2009) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

(2009) Yan Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational complexity of interacting electrons and fundamental limitations of density functional theory

(2009) Norbert Schuch et al.   Nature Physics

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

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

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

Multireference Model Chemistries for Thermochemical Kinetics

(2008) Oksana Tishchenko 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

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN

(2008) Patrick Rinke 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