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

Communication: Two-determinant mixing with a strong-correlation density functional

(2013) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Efficient construction of exchange and correlation potentials by inverting the Kohn–Sham equations

(2013) Alexei A. Kananenka et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Calibration of a strong-correlation density functional on transition-metal atoms

(2013) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Many-body dispersion interactions from the exchange-hole dipole moment model

(2013) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

Removal of Basis-Set Artifacts in Kohn–Sham Potentials Recovered from Electron Densities

(2013) Alex P. Gaiduk et al.   Journal of Chemical Theory and Computation

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

(2013) Tobias Risthaus et al.   Journal of Chemical Theory and Computation

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Modified Becke’05 method of nondynamic correlation in density functional theory with self-consistent implementation

(2012) Emil Proynov et al.   CHEMICAL PHYSICS LETTERS

Atomic volumes and polarizabilities in density-functional theory

(2012) Felix O. Kannemann et al.   JOURNAL OF CHEMICAL PHYSICS

Variational fractional-spin density-functional theory for diradicals

(2012) Degao Peng et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of the performance of exact-exchange-based density functional methods

(2012) Fenglai Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation

(2012) Emil Proynov et al.   JOURNAL OF CHEMICAL PHYSICS

Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment

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

When does the non-variational nature of second-order Møller-Plesset energies manifest itself? All-electron correlation energies for open-shell atoms from K to Br

(2012) Shane P. McCarthy et al.   JOURNAL OF CHEMICAL PHYSICS

A benchmark for non-covalent interactions in solids

(2012) A. Otero-de-la-Roza 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

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Energy Densities in the Strong-Interaction Limit of Density Functional Theory

(2012) André Mirtschink 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

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces

(2012) Tanguy Van Regemorter et al.   THEORETICAL CHEMISTRY ACCOUNTS

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree–Fock DFT for predicting transition states

(2011) Prakash Verma et al.   CHEMICAL PHYSICS LETTERS

Correlation Energy Expressions from the Adiabatic-Connection Fluctuation–Dissipation Theorem Approach

(2011) János G. Ángyán et al.   Journal of Chemical Theory and Computation

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč 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 Parameter-Free Density Functional That Works for Noncovalent Interactions

(2011) Henk Eshuis et al.   Journal of Physical Chemistry Letters

Random-phase approximation correlation methods for molecules and solids

(2011) A. Heßelmann et al.   MOLECULAR PHYSICS

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

(2011) Jianwei Sun et al.   PHYSICAL REVIEW B

Nonempirical density-functional theory for van der Waals interactions

(2010) Axel D. Becke et al.   CANADIAN JOURNAL OF CHEMISTRY

Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method

(2010) Emil Proynov et al.   CHEMICAL PHYSICS LETTERS

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

A density-functional approximation for relativistic kinetic energy

(2010) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation and modeling of the adiabatic connection in density functional theory

(2010) A. M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

(2010) O. Anatole von Lilienfeld 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

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

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

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Ab initioDFT and its role in electronic structure theory

(2010) Rodney J. Bartlett   MOLECULAR PHYSICS

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

On the self-consistent implementation of general occupied-orbital dependent exchange-correlation functionals with application to the B05 functional

(2009) Alexei V. Arbuznikov et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

(2009) Takeshi Sato 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

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

Average Local Ionization Energies in the Hartree−Fock and Kohn−Sham Theories

(2009) Felipe A. Bulat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Large-Scale Parallel Uncontracted Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited†

(2009) Thomas Müller   JOURNAL OF PHYSICAL CHEMISTRY A

Chemical accuracy for the van der Waals density functional

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

Assessment of a density functional with full exact exchange and balanced non-locality of correlation

(2009) Carlos A. Jiménez-Hoyos et al.   MOLECULAR PHYSICS

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

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

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez 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

The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach

(2008) Gustavo E. Scuseria et al.   JOURNAL OF CHEMICAL PHYSICS

Developing the random phase approximation into a practical post-Kohn–Sham correlation model

(2008) Filipp Furche   JOURNAL OF CHEMICAL PHYSICS

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

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

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

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

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

(2008) Alexandre Tkatchenko 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