Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

(2010) O. Anatole von Lilienfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects

(2010) Katrin Tonigold et al.   JOURNAL OF 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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

A density functional for sparse matter

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

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2009) Andris Gulans et al.   PHYSICAL REVIEW B

Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions

(2009) Erik R. McNellis et al.   PHYSICAL REVIEW B

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Nature and Strength of Interlayer Binding in Graphite

(2009) Leonardo Spanu et al.   PHYSICAL REVIEW LETTERS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez 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

Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations

(2009) Hakim Meskine et al.   SURFACE SCIENCE

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

(2008) Torsten Kerber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY