Related papers: Microcanonical Analyses of Peptide Aggregation Pro…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
We use an auxiliary-field Monte Carlo (AFMC) method to calculate thermodynamic properties (spin susceptibility and heat capacity) of ultra-small metallic grains in the presence of pairing correlations. This method allows us to study the…
We study model protein solutions and colloidal suspensions in the temperature range whereupon the nature of the system changes from a homogeneous fluid to a "cluster fluid". It is commonly assumed - as deduced by the behavior of the…
A generalization of the microcanonical ensemble suggests a simple strategy for the simulation of first order phase transitions. At variance with flat-histogram methods, there is no iterative parameters optimization, nor long waits for…
A phase diagram is a graph in parameter space showing the phase boundaries of a many-particle system. Commonly, the control parameters are chosen to be those of the (generalized) canonical ensemble, such as temperature and magnetic field.…
The present study regards the zeroth order mean field approximation of a dipole-type interaction model, which is analytically solved in the canonical and microcanonical ensembles. After writing the canonical partition function, the free and…
We combine spin polarised density functional theory and thermodynamic mean field theory to describe the phase transitions of antiperovskite manganese nitrides. We find that the inclusion of the localized spin contribution to the entropy,…
We have performed parallel tempering Monte Carlo simulations using a simple continuum heteropolymer model for proteins. All ten heteropolymer sequences which we have studied have shown first-order transitions at low temperature to ordered…
We present a Monte Carlo study of the finite temperature properties of an extended Hubbard-Peierls model describing one dimensional $\pi$-conjugated polymers. The model incorporates electron-phonon and hyperfine interaction and it is solved…
The problem of the existence of a Strong Stochasticity Threshold in the FPU-beta model is reconsidered, using suitable microcanonical observables of thermodynamic nature, like the temperature and the specific heat. Explicit expressions for…
New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…
Discontinuous percolation transitions and the associated tricritical points are manifest in a wide range of both equilibrium and non-equilibrium cooperative phenomena. To demonstrate this, we present and relate the continuous and first…
The results of a detailed histogram Monte-Carlo study of critical-fluctuation effects on the magnetic-field temperature phase diagram associated with the hexagonal Heisenberg antiferromagnet with weak axial anisotropy are reported. The…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
We present a geometric and dynamical approach to the micro-canonical ensemble of classical Hamiltonian systems. We generalize the arguments in \cite{Rugh} and show that the energy-derivative of a micro-canonical average is itself…
We study the thermodynamics of the Hamiltonian Mean Field (HMF) model with an external potential playing the role of a "magnetic field". If we consider only fully stable states, this system does not present any phase transition. However, if…
We present a new method for investigating first-order phase transitions using Monte Carlo simulations. It relies on the multiple-histogram method and uses solely histograms of individual phases. In addition, we extend the method to include…
The notion of negative absolute temperature emerges naturally from Boltzmann's definition of "surface" microcanonical entropy in isolated systems with a bounded energy density. Recently, the well-posedness of such construct has been…
We show that systems with negative specific heat can violate the zeroth law of thermodynamics. By both numerical simulations and by using exact expressions for free energy and microcanonical entropy it is shown that if two systems with the…
Fermionic cold atoms in optical traps provide viable quantum simulators of correlation effects in electronic systems. For dressed Rydberg atoms in two-dimensional traps with out-of-plane dipole moments, a realistic model of the pairwise…