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 2015 · cond-mat.mtrl-sciShow all

2 papers · 2 filters

cond-mat.mtrl-sci2015★ 12 cited

Layer Response Theory: Energetics of layered materials from semi-analytic high-level theory

John F. Dobson, Tim Gould, Sebastien Lebegue

We present a readily computable semi-analytic Layer Response Theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory ap…

cond-mat.mtrl-sci2015★ 26 cited

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids

S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue

We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these…