We perform large scale Quantum Monte Carlo simulations on dense liquid hydrogen system, namely employing long and equilibrated Molecular Dynamics simulations, using a large number of atoms, on a wide range of temperatures and pressures. We find that the transition from a molecular fluids towards a fully dissociated one appears at higher pressures than previously believed, as we observe that a liquid with mixed atomic-paired character is stable over a wide range of pressures. The connection of this dissociative transition with the insulator to metal transition is also discussed and extensive tests on the accuracy of the method are reported.

Metallization and dissociation in high pressure liquid hydrogen by an efficient molecular dynamics with quantum Monte Carlo / Mazzola, Guglielmo. - (2014 Oct 31).

Metallization and dissociation in high pressure liquid hydrogen by an efficient molecular dynamics with quantum Monte Carlo

Mazzola, Guglielmo
2014-10-31

Abstract

We perform large scale Quantum Monte Carlo simulations on dense liquid hydrogen system, namely employing long and equilibrated Molecular Dynamics simulations, using a large number of atoms, on a wide range of temperatures and pressures. We find that the transition from a molecular fluids towards a fully dissociated one appears at higher pressures than previously believed, as we observe that a liquid with mixed atomic-paired character is stable over a wide range of pressures. The connection of this dissociative transition with the insulator to metal transition is also discussed and extensive tests on the accuracy of the method are reported.
Sorella, Sandro
Mazzola, Guglielmo
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11767/3862
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