Design of exchange-correlation functionals through the correlation factor approach

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

(2015) Yongxi Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Gedanken densities and exact constraints in density functional theory

(2014) John P. Perdew et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: A non-empirical correlation factor model for the exchange-correlation energy

(2014) Jana Přecechtělová et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Axel D. Becke   JOURNAL OF CHEMICAL 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

Approximating the exchange energy through the nonempirical exchange-factor approach

(2014) Hélène Antaya et al.   PHYSICAL REVIEW A

Density functionals for static, dynamical, and strong correlation

(2013) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Towards nonlocal density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems

(2013) K. J. H. Giesbertz et al.   PHYSICAL REVIEW A

Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals

(2013) Lucian A. Constantin et al.   PHYSICAL REVIEW B

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

(2012) Emil Proynov et al.   CHEMICAL PHYSICS LETTERS

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

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

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

Challenges for Density Functional Theory

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

The two faces of static correlation

(2011) Joshua W. Hollett et al.   JOURNAL OF CHEMICAL PHYSICS

Correct Description of the Bond Dissociation Limit without Breaking Spin Symmetry by a Random-Phase-Approximation Correlation Functional

(2011) Andreas Heßelmann et al.   PHYSICAL REVIEW LETTERS

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

(2010) Emil Proynov et al.   CHEMICAL PHYSICS LETTERS

Range-separated local hybrids

(2010) Robin Haunschild et al.   JOURNAL OF CHEMICAL PHYSICS

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Ab initioDFT and its role in electronic structure theory

(2010) Rodney J. Bartlett   MOLECULAR PHYSICS

Locally range-separated hybrids as linear combinations of range-separated local hybrids

(2009) Thomas M. Henderson et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Local hybrids as a perturbation to global hybrid functionals

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

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

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

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Generalized-gradient exchange-correlation hole obtained from a correlation factor ansatz

(2008) Hilke Bahmann et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized gradient approximation model exchange holes for range-separated hybrids

(2008) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Range Separation and Local Hybridization in Density Functional Theory†

(2008) Thomas M. Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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