4.6 Article

Assessment of density functional methods with correct asymptotic behavior

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

You-Sheng Lin et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Review Chemistry, Multidisciplinary

Challenges for Density Functional Theory

Aron J. Cohen et al.

CHEMICAL REVIEWS (2012)

Article Chemistry, Physical

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

Weitao Yang et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections

You-Sheng Lin et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Density functional theory with fractional orbital occupations

Jeng-Da Chai

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Physics, Multidisciplinary

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

Alex P. Gaiduk et al.

PHYSICAL REVIEW LETTERS (2012)

Article Chemistry, Physical

Communication: Explicit construction of functional derivatives in potential-driven density-functional theory

Alex P. Gaiduk et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

On Koopmans' theorem in density functional theory

Takao Tsuneda et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Physics, Multidisciplinary

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

Tamar Stein et al.

PHYSICAL REVIEW LETTERS (2010)

Article Chemistry, Physical

How to tell when a model Kohn-Sham potential is not a functional derivative

Alex P. Gaiduk et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Review Chemistry, Physical

Long-range corrected double-hybrid density functionals

Jeng-Da Chai et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

John P. Perdew et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Physics, Multidisciplinary

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

Paula Mori-Sanchez et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

Fabien Tran et al.

PHYSICAL REVIEW LETTERS (2009)

Article Chemistry, Physical

Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals

Jeng-Da Chai et al.

CHEMICAL PHYSICS LETTERS (2008)

Article Chemistry, Physical

Systematic optimization of long-range corrected hybrid density functionals

Jeng-Da Chai et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

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

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Materials Science, Multidisciplinary

Fractional charge perspective on the band gap in density-functional theory

Aron J. Cohen et al.

PHYSICAL REVIEW B (2008)

Review Physics, Multidisciplinary

Orbital-dependent density functionals: Theory and applications

Stephan Kummel et al.

REVIEWS OF MODERN PHYSICS (2008)

Editorial Material Multidisciplinary Sciences

Insights into current limitations of density functional theory

Aron J. Cohen et al.

SCIENCE (2008)

Article Chemistry, Physical

Gaussian-4 theory

Larry A. Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

A well-tempered density functional theory of electrons in molecules

Ester Livshits et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Many-electron self-interaction error in approximate density functionals

Paula Mori-Sanchez et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

A simple effective potential for exchange

Axel D. Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Self-interaction error of local density functionals for alkali-halide dissociation

AD Dutoi et al.

CHEMICAL PHYSICS LETTERS (2006)

Review Chemistry, Physical

Advances in methods and algorithms in a modern quantum chemistry program package

Yihan Shao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Review Chemistry, Multidisciplinary

Single-reference ab initio methods for the calculation of excited states of large molecules

A Dreuw et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Physical

Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies

LA Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?

M Lundberg et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Development and assessment of a new hybrid density functional model for thermochemical kinetics

Y Zhao et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

A long-range-corrected time-dependent density functional theory

Y Tawada et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Fractional numbers of electrons in Kohn-Sham theory

DJ Tozer et al.

CHEMICAL PHYSICS LETTERS (2003)

Article Chemistry, Physical

Density-functional theory calculations with correct long-range potentials

Q Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Sum rules for exchange and correlation potentials

PW Ayers et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

A long-range correction scheme for generalized-gradient-approximation exchange functionals

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

The asymptotic exchange potential in Kohn-Sham theory

DJ Tozer

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Chemistry, Physical

Assessment of Gaussian-3 and density functional theories for a larger experimental test set

LA Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2000)