1.2k citations · 1.9k across the 18 of their papers we have counts for
5 papers · 1 filter
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…
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…
Modelisation of London dispersion forces by random phase approximation: methodological developments
B. Mussard
In this thesis are shown developments in the random phase approximation (RPA) in the context of range-separated theories. We present advances in the formalism of the RPA in general…
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…
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…