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 2014Show all

5 papers · 1 filter

cond-mat.mtrl-sci2014★ 14 cited

Structural, elastic, optical properties and quasiparticle band structure of solid cyanuric triazide

S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue

In this letter, we report the structural, elastic, and quasiparticle band structure of cynauric triazide. The structural properties using a dispersion corrected method to treat van…

physics.chem-ph2014★ 138 cited

Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions

Wuming Zhu, Julien Toulouse, Andreas Savin +1

Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas…

physics.chem-ph2014★ 134 cited

Correlation energy expressions from the adiabatic-connection fluctuation-dissipation theorem approach

János G. Angyán, Ru-Fen Liu, Julien Toulouse +1

We explore several random phase approximation (RPA) correlation energy variants within the adiabatic-connection fluctuation-dissipation theorem approach. These variants differ in t…

cond-mat.mtrl-sci2014★ 44 cited

Structural, vibrational, and quasiparticle band structure of 1, 1 - diamino-2, 2 - dinitroethelene from ab-initio calculations

S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue

The effect of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calcul…

physics.chem-ph2014★ 77 cited

turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

Xiaochuan Ge, Simon J. Binnie, Dario Rocca +2

We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach…