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 · physics.chem-phShow all

5 papers · 2 filters

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…

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…