Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

Generalized Gradient Approximation Made Simple

1996 • 177,386 citations

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 citations

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

2006 • 26,616 citations

General atomic and molecular electronic structure system

1993 • 19,663 citations

Generalized gradient approximation for the exchange-correlation hole of a many-electron system

1996 • 6,036 citations

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

2009 • 5,489 citations

Van der Waals Density Functional for General Geometries

2004 • 5,180 citations

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

1986 • 4,006 citations

First-principles computation of material properties: the ABINIT software project

2002 • 2,942 citations

Comment on “Generalized Gradient Approximation Made Simple”

1998 • 2,569 citations

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

2006 • 1,755 citations

Density functional calculations of molecular bond energies

1986 • 1,632 citations

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

2005 • 1,533 citations

Advances in electronic structure theory

2005 • 1,519 citations

A density-functional model of the dispersion interaction

2005 • 1,367 citations

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond

2007 • 1,160 citations

A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections

2006 • 1,065 citations

Origin of Attraction and Directionality of the π/π Interaction: Model Chemistry Calculations of Benzene Dimer Interaction

2001 • 1,018 citations

Simplified method for calculating the energy of weakly interacting fragments

1985 • 962 citations

The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

2004 • 904 citations

A post-Hartree–Fock model of intermolecular interactions

2005 • 871 citations

Empirical correction to density functional theory for van der Waals interactions

2002 • 787 citations

Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers

2006 • 747 citations

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

2007 • 701 citations

Towards extending the applicability of density functional theory to weakly bound systems

2001 • 631 citations

Exchange-hole dipole moment and the dispersion interaction

2005 • 585 citations

A density functional for sparse matter

2009 • 525 citations

Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

2004 • 515 citations

Exchange-hole dipole moment and the dispersion interaction revisited

2007 • 499 citations

Improved lower bound on the indirect Coulomb energy

1981 • 498 citations

Generalized gradient approximation to the angle- and system-averaged exchange hole

1998 • 475 citations

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

2008 • 347 citations

On the large-gradient behavior of the density functional exchange energy

1986 • 329 citations

Van der Waals density functional theory with applications

2004 • 324 citations

van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections

2005 • 307 citations

A density functional study of van der Waals interactions

2002 • 260 citations

Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation

2009 • 250 citations

Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem

2002 • 236 citations

Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients

2005 • 218 citations

Fluctuation-dissipation theorem density-functional theory

2005 • 214 citations

A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations

2007 • 207 citations

An accurate H2–H2 interaction potential from first principles

2000 • 207 citations

Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients

1993 • 194 citations

First-Principles Description of Correlation Effects in Layered Materials

2006 • 191 citations

Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism

2009 • 171 citations

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics

2009 • 164 citations

Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr

2007 • 163 citations

Linear-scaling self-consistent implementation of the van der Waals density functional

2009 • 163 citations

Variational optimization of effective atom centered potentials for molecular properties

2004 • 155 citations

Distributions and averages of electron density parameters: Explaining the effects of gradient corrections

1997 • 148 citations

Ab initioCalculation of van der Waals Bonded Molecular Crystals

2009 • 139 citations

Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions

2007 • 131 citations

A new intermolecular potential energy surface for carbon dioxide from ab initio calculations

2000 • 115 citations

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory

2005 • 112 citations

Total energy of solids: An exchange and random-phase approximation correlation study

2002 • 108 citations

Gradient expansion of the exchange-energy density functional: Effect of taking limits in the wrong order

1988 • 82 citations

Wave-vector dependence of the exchange contribution to the electron-gas response functions: An analytic derivation

1990 • 78 citations

Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach

2008 • 78 citations

London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: The case of rare gas complexes

2007 • 77 citations

Total Energy Method from Many-Body Formulation

2002 • 73 citations

Van der Waals interactions from the exchange hole dipole moment: Application to bio-organic benchmark systems

2006 • 61 citations

Dimers of the major components of the atmosphere: Realistic potential energy surfaces and quantum mechanical prediction of spectral features

2001 • 50 citations

Theoretical and experimental analysis of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mtext>H</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>binding in a prototypical metal-organic framework material

2009 • 48 citations

STACKING INTERACTION IN PYRAZINE DIMER

2006 • 22 citations

Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation

2007 • 19 citations

Aryasetiawan, Miyake, and Terakura Reply:

2003 • 9 citations