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Realistic grand canonical Monte Carlo surface simulation: application to Ar(111)
Franck Celestini, Daniele Passerone, Furio Ercolessi +1
Most realistic, off-lattice surface simulations are done canonically--- conserving particles. For some applications, however, such as studying the thermal behavior of rare gas soli…
Can liquid metal surfaces have hexatic order?
Franck Celestini, Furio Ercolessi, Erio Tosatti
We propose that extended orientational correlations can appear at the surface of supercooled heavy noble liquid metals, due to the same compressive forces that cause reconstruction…
Solid molecular hydrogen: The Broken Symmetry Phase
Jorge Kohanoff, Sandro Scandolo, Guido L. Chiarotti +1
By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of symmetry, for the broken symmetry p…