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 2015Show all

7 papers · 1 filter

physics.chem-ph2015★ 3 cited

Local random phase approximation with projected oscillator orbitals

Bastien Mussard, Janos Angyan

An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA the…

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…

physics.chem-ph2015★ 39 cited

Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights

Bastien Mussard, Peter Reinhardt, Janos Angyan +1

We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets o…

physics.chem-ph2015★ 32 cited

Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework

E Chermak, Peter Reinhardt, Bastien Mussard +1

Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effo…

physics.chem-ph2015★ 8 cited

Relationships between charge density response functions, exchange holes and localized orbitals

Bastien Mussard, János G. Ángyán

The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics. A simple approximate mo…

physics.chem-ph2015★ 28 cited

Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation

Bastien Mussard, Peter G. Szalay, János G. Ángyán

Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RS…