Publications (29)
Exchange Monte Carlo for Molecular Simulations with Monoelectronic Hamiltonians
F. Calvo, F. Spiegelman
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees o…
Physical properties of a fan-shaped jet backlit by an X9.3 flare
A. G. M. Pietrow, M. Druett, J. de la Cruz Rodriguez +2
Fan-shaped jets can be observed above light bridges and are driven by reconnection of the vertical umbral field with the more horizontal field above the light bridges. Because thes…
Composition-induced structural transitions in mixed rare-gas clusters
F. Calvo, E. Yurtsever
The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific excha…
On the premelting features in sodium clusters
F. Calvo, F. Spiegelman
Melting in Na_n clusters described with an empirical embedded-atom potential has been reexamined in the size range 55<=n<=147 with a special attention at sizes close to 130. Contra…
Phase changes in 38 atom Lennard-Jones clusters. I: A parallel tempering study in the canonical ensemble
J. P. Neirotti, F. Calvo, David L. Freeman +1
The heat capacity and isomer distributions of the 38 atom Lennard-Jones cluster have been calculated in the canonical ensemble using parallel tempering Monte Carlo methods. A disti…
Theoretical study of the finite temperature spectroscopy in van der Waals clusters. III Solvated Chromophore as an effective diatomics
F. Calvo, F. Spiegelman, J. M. Mestdagh
The absorption spectroscopy of calcium-doped argon clusters is described in terms of an effective diatomics molecule Ca-(Ar_n), in the framework of semiclassical vertical transitio…