output
20022024
most citedAssessing the Performance of Recent Density Functionals for Bulk Solids

1k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2013Show all

4 papers · 1 filter

cond-mat.mtrl-sci2013★ 25 cited

Binding and interlayer force in the near-contact region of two graphite slabs: experiment and theory

Tim Gould, Ze Liu, Jefferson Zhe Liu +3

Via a novel experiment, Liu \emph{et al.} [Phys. Rev. B, {\bf 85}, 205418 (2012)] estimated the graphite binding energy, specifically the cleavage energy, an important physical pro…

cond-mat.mtrl-sci2013★ 54 cited

A DFT study of structural, dynamical properties and quasiparticle band structure of solid nitromethane

S. Appalakondaiah, G. Vaitheeswaran, S. Lebegue

We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The grou…

cond-mat.mtrl-sci2013★ 43 cited

Dispersion corrections in graphenic systems: a simple and effective model of binding

Tim Gould, S. Lebègue, John F. Dobson

We combine high-level theoretical and \emph{ab initio} understanding of graphite to develop a simple, parametrised force-field model of interlayer binding in graphite, including th…

physics.chem-ph2013★ 22 cited

Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients

Julien Toulouse, Elisa Rebolini, Tim Gould +3

We assess a variant of linear-response range-separated time-dependent density-functional theory (TDDFT), combining a long-range Hartree-Fock (HF) exchange kernel with a short-range…