This thesis presents a new metadynamics-based quantum Monte Carlo approach to compute the phase diagram and equilibrium properties of condensed matter systems typically quantum solids whose Hamiltonian contain important and dominant quantum effects. Two main applications are presented the classical and the quantum Ising model. Using path integral Monte Carlo we study the re-entrant phase diagram of the molecular solid hydrogen deuterium (HD) under ultra-high pressure, as the first approach for a future application of the proposed metadynamics-based MC method to calculate the free energy of this quantum system.

Calculating thermodynamics properties of classical and quantum systems by a metadynamics Monte Carlo procedure / Crespo, Yanier. - (2010 Oct 22).

Calculating thermodynamics properties of classical and quantum systems by a metadynamics Monte Carlo procedure

Crespo, Yanier
2010

Abstract

This thesis presents a new metadynamics-based quantum Monte Carlo approach to compute the phase diagram and equilibrium properties of condensed matter systems typically quantum solids whose Hamiltonian contain important and dominant quantum effects. Two main applications are presented the classical and the quantum Ising model. Using path integral Monte Carlo we study the re-entrant phase diagram of the molecular solid hydrogen deuterium (HD) under ultra-high pressure, as the first approach for a future application of the proposed metadynamics-based MC method to calculate the free energy of this quantum system.
Laio, Alessandro
Santoro, Giuseppe Ernesto
Tosatti, Erio
Crespo, Yanier
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/4163
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