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 2009Show all

5 papers · 1 filter

cond-mat.mtrl-sci2009★ 9 cited

Electronic structure of superconducting gallium-doped germanium from ab-initio calculations

S. Lebegue

Using ab-initio calculations, we study the electronic structure of gallium-doped germanium, which was found recently to be a superconductor, with a critical temperature of 0.5 Kelv…

cond-mat.mtrl-sci2009★ 1k cited

Assessing the Performance of Recent Density Functionals for Bulk Solids

Gabor I. Csonka, John P. Perdew, Adrienn Ruzsinszky +5

We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and…

cond-mat.mtrl-sci2009★ 103 cited

Evolving properties of two dimensional materials, from graphene to graphite

Mattias Klintenberg, Sébastien Lebègue, Carlos Ortiz +2

We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to gra…

cond-mat.mtrl-sci2009★ 321 cited

Accurate electronic band gap of pure and functionalized graphane from GW calculations

S. Lebegue, M. Klintenberg, O. Eriksson +1

Using the GW approximation, we study the electronic structure of the recently synthesized hydrogenated graphene, named graphane. For both conformations, the minimum band gap is fou…

physics.chem-ph2009★ 6 cited

Classes of admissible exchange-correlation density functionals for pure spin and angular momentum states

A. L. Tchougréeff, J. G. Ángyán

We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the cha…