1k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR54 papers
- Université de LorraineFR38 papers
- Laboratoire de Chimie ThéoriqueFR14 papers
- Sorbonne UniversitéFR10 papers
- Griffith UniversityAU8 papers
- Université Pierre-et-Marie-CurieFR7 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR6 papers
- Laboratoire Léon BrillouinFR6 papers
- Uppsala UniversitySE6 papers
- CEA Paris-SaclayFR5 papers
- CEA Paris-Saclay - Etablissement de SaclayFR5 papers
- Université Paris-SaclayFR5 papers
15 papers · 1 filter
Casimir-Polder size consistency -- a constraint violated by some dispersion theories
Tim Gould, Julien Toulouse, János Ángyán +1
A key goal in quantum chemistry methods, whether ab initio or otherwise, is to achieve size consistency. In this manuscript we formulate the related idea of "Casimir-Polder size co…
A fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations
Tim Gould, Sébastien Lebègue, János G. Ángyán +1
By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van d…
Dielectric matrix formulation of correlation energies in the Random Phase Approximation (RPA): inclusion of exchange effects
Bastien Mussard, Dario Rocca, Georg Jansen +1
Starting from the general expression for the ground state correlation energy in the adiabatic connection fluctuation dissipation theorem (ACFDT) framework, it is shown that the die…
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…
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…
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…
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…
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…
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…
Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
Julien Toulouse, Elisa Rebolini, Tim Gould +3
We assess a variant of linear-response range-separated time-dependent density-functional theory (TDDFT), combining a long-range Hartree-Fock (HF) exchange kernel with a short-range…
Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
Julien Toulouse, Wuming Zhu, Andreas Savin +2
We explore different variants of the random phase approximation (RPA) to the correlation energy derived from closed-shell ring-diagram approximations to coupled cluster doubles the…
Range-separated density-functional theory with random phase approximation: detailed formalism and illustrative applications
Julien Toulouse, Wuming Zhu, Janos G. Angyan +1
Using Green-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional theory based on range separation,…
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…