Related papers: Microcanonical thermostatistics analysis without h…
We propose a new sampling method, the thermostat-assisted continuously-tempered Hamiltonian Monte Carlo, for Bayesian learning on large datasets and multimodal distributions. It simulates the Nos\'e-Hoover dynamics of a…
Computer simulations generate trajectories at a single, well-defined thermodynamic state point. Statistical reweighting offers the means to reweight static and dynamical properties to different equilibrium state points by means of analytic…
Descriptions of molecular systems usually refer to two distinct theoretical frameworks. On the one hand the quantum pure state, i.e. the wavefunction, of an isolated system which is determined to calculate molecular properties and to…
A Hamiltonian model living in a bounded phase space and with long-range interactions is studied. It is shown, by analytical computations, that there exists an energy interval in which the microcanonical entropy is a decreasing convex…
Efficient thermal management is critical for cryogenic CMOS circuits, where local heating can compromise device performance and qubit coherence. Understanding heat flow at the nanoscale in these multilayer architectures requires localized,…
In this work we extend the applicability of the microcanonical ensemble simulation method, originally proposed to study the Ising model (A. H\"uller and M. Pleimling, Int. Journal of Modern Physics C, 13, 947 (2002),…
Temperature-induced phase transition in BaTiO3 has been explored using the machine learning analysis of domain morphologies visualized via variable-temperature scanning transmission electron microscopy (STEM) imaging data. This approach is…
We introduce a reweighting technique which allows for a continuous sampling of temperatures in a single simulation and employ it to compute the temperature dependence of the QCD topological susceptibility at high temperatures. The method…
In this work a novel method to evaluate the liquid-vapor critical temperature using a generalization of the Microcanonical-ensemble computer simulation method (MCE) is presented. The isotherms of the chemical potential versus densities are…
Velazquez and Curilef have proposed a methodology to extend Monte Carlo algorithms that are based on canonical ensemble. According to our previous study, their proposal allows us to overcome slow sampling problems in systems that undergo…
A novel formalism, called H-theory, is applied to the problem of statistical equilibrium of a hierarchical complex system with multiple time and length scales. In this approach, the system is formally treated as being composed of a small…
Ferrenberg and Swendsen histogram method is based on Boltzmann probability distribution which presents exponentially decaying tails. Thus, it gives accurate measures only within a narrow window around the simulated temperature. The larger…
The weighted ensemble (WE) simulation strategy provides unbiased sampling of non-equilibrium processes, such as molecular folding or binding, but the extraction of rate constants relies on characterizing steady state behavior.…
We present a temperature-independent Monte Carlo method for the determination of the density of states of lattice proteins that combines the fast ground-state search strategy of the nPERM chain growth and multicanonical reweighting for…
In statistical physics, phase transitions are arguably among the most extensively studied phenomena. In the computational approach to this field, the development of algorithms capable of estimating entropy across the entire energy spectrum…
Canonical ensembles consisting of $M$-unit $Hubbard$ $dimers$ have been studies within the nonextensive statistics (NES). The temperature dependences of the energy, entropy, specific heat and susceptibility have been calculated for the…
Microcanonical Thermodynamics allows the application of Statistical Mechanics on one hand to closed finite and even small systems and on the other to the largest,self-gravitating ones. However, one has to reconsider the fundamental…
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…
With the objective of demonstrating usefulness of thermostats in the study of dynamic critical phenomena in fluids, we present results for transport properties in a binary Lennard-Jones fluid that exhibits liquid-liquid phase transition.…
Several approximations are made to study the microcanonical formalism that are valid in the thermodynamics limit. Usually it is assumed that: 1)Stirling approximation can be used to evaluate the number of microstates; 2) the surface entropy…