Density functional theory with fractional orbital occupations

Failure of the random-phase-approximation correlation energy

(2012) Paula Mori-Sánchez et al.   PHYSICAL REVIEW A

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size

(2011) Kenley Pelzer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Focal Point Analysis of the Singlet–Triplet Energy Gap of Octacene and Larger Acenes

(2011) Balázs Hajgató et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY 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

Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

(2010) Daniel H. Ess et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes

(2009) B. Hajgató et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected double-hybrid density functionals

(2009) Jeng-Da Chai 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

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

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Open-Shell Ground State of Polyacenes: A Valence Bond Study

(2009) Zexing Qu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Aromaticity of neutral and doubly charged polyacenes

(2009) Toshimasa Ishida et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

(2009) Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A note on the Pulay force at finite electronic temperatures

(2008) Anders M. N. Niklasson   JOURNAL OF CHEMICAL PHYSICS

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen 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

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

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

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Electronic Ground State of Higher Acenes

(2007) De-en Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY A