788 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 ScientifiqueFR248 papers
- Sorbonne UniversitéFR144 papers
- Université Pierre-et-Marie-CurieFR57 papers
- Institut Universitaire de FranceFR39 papers
- Institut Camille JordanFR37 papers
- Université de LorraineFR34 papers
- Laboratoire de Physique et Chimie ThéoriquesFR24 papers
- Laboratoire Jacques-Louis LionsFR24 papers
- Laboratoire de Chimie et Physique QuantiquesFR19 papers
- Qubit PharmaceuticalsFR19 papers
- The University of Texas at AustinUS19 papers
- Université Paris CitéFR18 papers
16 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…
Non-linear Fano Interferences in Open Quantum Systems: an Exactly Solvable Model
Daniel Finkelstein-Shapiro, Monica Calatayud, Osman Atabek +2
We obtain an explicit solution for the stationary state populations of a dissipative Fano model, where a discrete excited state is coupled to a continumm set of states; both excite…
Superposition Coding is Almost Always Optimal for the Poisson Broadcast Channel
Hyeji Kim, Benjamin Nachman, Abbas El Gamal
This paper shows that the capacity region of the continuous-time Poisson broadcast channel is achieved via superposition coding for most channel parameter values. Interestingly, th…
Introduction to the variational and diffusion Monte Carlo methods
Julien Toulouse, Roland Assaraf, C. J. Umrigar
We provide a pedagogical introduction to the two main variants of real-space quantum Monte Carlo methods for electronic-structure calculations: variational Monte Carlo (VMC) and di…
Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel
Elisa Rebolini, Julien Toulouse
We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel…
The composition of the protosolar disk and the formation conditions for comets
K. Willacy, C. Alexander, M. Ali-Dib +12
Conditions in the protosolar nebula have left their mark in the composition of cometary volatiles, thought to be some of the most pristine material in the solar system. Cometary co…
Range-separated double-hybrid density-functional theory applied to periodic systems
Giuseppe Sansone, Bartolomeo Civalleri, Denis Usvyat +3
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{ø}ller-Plesset (MP2) perturbation theory fo…
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…
Thermoelectricity in molecular junctions with harmonic and anharmonic modes
Bijay Kumar Agarwalla, Jian-Hua Jiang, Dvira Segal
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmoni…
Mean-field microrheology of a very soft colloidal suspension: inertia induces shear-thickening
Vincent Démery
Colloidal suspensions have a rich rheology and can exhibit shear-thinning as well as shear-thickening. Numerical simulations recently suggested that shear-thickening may be attribu…
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…
Calculating excitation energies by extrapolation along adiabatic connections
Elisa Rebolini, Julien Toulouse, Andrew M. Teale +2
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of th…
Fano-Liouville Spectral Signatures in Open Quantum Systems
Daniel Finkelstein-Shapiro, Ines Urdaneta, Monica Calatayud +3
The scattering amplitude from a set of discrete states coupled to a continuum became known as the Fano profile, characteristic for its asymmetric lineshape and originally investiga…
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…
Helium ordered trapping in arsenolite under compression: Synthesis of He2As4O6
Juan Angel Sans, Francisco Javier Manjón, Catalin Popescu +8
The compression of arsenolite (cubic As2O3) has been studied from a joint experimental and theoretical point of view. Experimental X-ray diffraction and Raman scattering measuremen…
Abelian bordered factors and periodicity
Emilie Charlier, Tero Harju, Svetlana Puzynina +1
A finite word u is said to be bordered if u has a proper prefix which is also a suffix of u, and unbordered otherwise. Ehrenfeucht and Silberger proved that an infinite word is pur…