Van der Waals interactions in solids using the exchange-hole dipole moment model

Atomic volumes and polarizabilities in density-functional theory

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

Calculation of dispersion energies

(2012) John F Dobson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Dependence of dispersion coefficients on atomic environment

(2011) Erin R. Johnson   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study

(2011) Andris Gulans et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Nonempirical density-functional theory for van der Waals interactions

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

Basis-set-free density-functional quantum chemistry

(2010) Axel D. Becke   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

(2010) Felix O. Kannemann et al.   Journal of Chemical Theory and Computation

Convergence of the Møller-Plesset perturbation series for the fcc lattices of neon and argon

(2010) Peter Schwerdtfeger et al.   PHYSICAL REVIEW B

Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation

(2010) S. Lebègue et al.   PHYSICAL REVIEW LETTERS

Crystallography Open Database – an open-access collection of crystal structures

(2009) Saulius Gražulis et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

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

Dispersion interactions in density-functional theory

(2009) Erin R. Johnson et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

A density functional for sparse matter

(2009) D C Langreth et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Equation of state for solid neon from quantum theory

(2009) P. Schwerdtfeger et al.   PHYSICAL REVIEW B

Nature and Strength of Interlayer Binding in Graphite

(2009) Leonardo Spanu 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

Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers

(2008) Gino A. DiLabio   CHEMICAL PHYSICS LETTERS

Critic: a new program for the topological analysis of solid-state electron densities

(2008) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2008) Y. Y. Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

(2008) Vincenzo Barone et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2008) Judith Harl et al.   PHYSICAL REVIEW B

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