378 citations
- Université Toulouse III - Paul SabatierFR327 papers
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19 papers · 1 filter
Melting of the Au20 gold cluster : does charge matter?
Mathias Rapacioli, Nathalie Tarrat, Fernand Spiegelman
We investigate the dependence upon charge of the heat capacities of the magic gold cluster Au20 obtained from density functional based tight binding theory within parallel temperin…
Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS
Anthony Scemama, Yann Garniron, Michel Caffarel +1
In diffusion Monte Carlo (DMC) methods, the nodes (or zeroes) of the trial wave function dictate the magnitude of the fixed-node (FN) error. Within standard DMC implementations, th…
Investigating the importance of edge-structure in the loss of H/H2 of PAH cations: the case of dibenzopyrene isomers
Sarah Rodriguez Castillo, Aude Simon, Christine Joblin
We present a detailed study of the main dehydrogenation processes of two dibenzopyrene cation (C24H14+) isomers, namely dibenzo(a,e)pyrene (AE+) and dibenzo(a,l)pyrene (AL+). First…
Revisiting the origin of satellites in core level photoemission of transparent conducting oxides: the case of -doped SnO
F. Borgatti, J. A. Berger, D. Céolin +14
The longstanding problem of interpretation of satellite structures in core level photoemission spectra of metallic systems with a low density of conduction electrons is addressed u…
Many-body perturbation theory and non-perturbative approaches: the screened interaction as key ingredient
Walter Tarantino, Bernardo S. Mendoza, Pina Romaniello +2
Many-body perturbation theory is often formulated in terms of an expansion in the dressed instead of the bare Green's function, and in the screened instead of the bare Coulomb inte…
Analysis of world terror networks from the reduced Google matrix of Wikipedia
Samer El Zant, Klaus M. Frahm, Katia Jaffres-Runser +1
We apply the reduced Google matrix method to analyse interactions between 95 terrorist groups and determine their relationships and influence on 64 world countries. This is done on…