Related papers: Microcanonical Analyses of Peptide Aggregation Pro…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
We develop a lattice-based Monte Carlo simulation method for charged mixtures capable of treating dielectric heterogeneities. Using this method, we study oil-water mixtures containing an antagonistic salt, with hydrophilic cations and…
The efficiency of Monte Carlo samplers is dictated not only by energetic effects, such as large barriers, but also by entropic effects that are due to the sheer volume that is sampled. The latter effects appear in the form of an entropic…
This article focuses on phase and aggregation behavior for linear chains composed of blocks of hydrophilic and hydrophobic segments. Phase and conformational transitions of patterned chains are relevant for understanding liquid-liquid…
The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data…
By means of Metropolis Monte Carlo simulations of a coarse-grained model for flexible polymers, we investigate how the integrated autocorrelation times of different energetic and structural quantities depend on the temperature. We show…
We study the Hamiltonian Mean Field (HMF) model, a system of $N$ fully coupled particles, in the microcanonical ensemble. We use the previously obtained free energy in the canonical ensemble to derive entropy as a function of energy, using…
We study dipolarly coupled three dimensional spin systems in both the microcanonical and the canonical ensembles by introducing appropriate numerical methods to determine the microcanonical temperature and by realizing a canonical model of…
For the spherical model with nearest-neighbour interactions, the microcanonical entropy s(e,m) is computed analytically in the thermodynamic limit for all accessible values of the energy e and the magnetization m per spin. The entropy…
We investigate how the temperature calculated from the microcanonical entropy compares with the canonical temperature for finite isolated quantum systems. We concentrate on systems with sizes that make them accessible to numerical exact…
The ability to accurately predict the finite temperature properties of realistic quantum solids is central to uncovering new phases and engineering materials with novel properties. Nonetheless, there remain comparatively few many-body…
In this micro-canonical simulation the temperature and also the specific heat are determined as averages of expressions easy to implement. The XY-chain is studied for a test. The second order transition on a cubic lattice and the first…
We study non-canonical relaxation in a composite cold atoms system, consisting of subsystems that possess negative microcanonical specific heat. The system exhibits pre-thermalization far away from integrability due to the appearance of a…
Monte Carlo simulations have boosted the numerical study of several different physical systems and in particular, the canonical ensemble has been especially useful because of the existence of easy and efficient relaxation algorithms…
We present a detailed account of a first-order localization transition in the Discrete Nonlinear Schr\"odinger Equation, where the localized phase is associated to the high energy region in parameter space. We show that, due to ensemble…
We propose a new recursive procedure to estimate the microcanonical density of states in multicanonical Monte Carlo simulations which relies only on measurements of moments of the energy distribution, avoiding entirely the need for energy…
In a recent paper [Franzosi, Physica A {\bf 494}, 302 (2018)], we have suggested to use of the surface entropy, namely the logarithm of the area of a hypersurface of constant energy in the phase space, as an expression for the thermodynamic…
The finite-size effects prominent in zero-range processes exhibiting a condensation transition are studied by using continuous-time Monte Carlo simulations. We observe that, well above the thermodynamic critical point, both static and…
We study first-order phase transitions in a two-temperature system, where due to the time-scale separation all the basic thermodynamical quantities (free energy, entropy, etc) are well-defined. The sign of the latent heat is found to be…
Protein folding, peptide aggregation and crystallization, as well as adsorption of molecules on soft or solid substrates have an essential feature in common: In all these processes, structure formation is guided by a collective, cooperative…