Related papers: Temperature Integration: an efficient procedure fo…
The Zeroth Law of Thermodynamics states that if two systems are in thermal equilibrium with a third one, then they are also in equilibrium with each other. This study explores not only the final state of thermal equilibrium between ideal…
We report a novel Monte Carlo scheme that greatly enhances the power of parallel-tempering simulations. In this method, we boost the accumulation of statistical averages by including information about all potential parallel tempering trial…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
One reason that free energy difference calculations are notoriously difficult in molecular systems is due to insufficient conformational overlap, or similarity, between the two states or systems of interest. The degree of overlap is…
In efforts to determine phase transitions in the disintegration of highly excited heavy nuclei, a popular practice is to parametrise the yields of isotopes as a function of temperature in the form $Y(z)=z^{-\tau}f(z^{\sigma}(T-T_0))$, where…
We study a refrigerator model which consists of two $n$-level systems interacting via a pulsed external field. Each system couples to its own thermal bath at temperatures $T_h$ and $T_c$, respectively ($\theta\equiv T_c/T_h<1$). The…
An efficient approach of measuring the absolute free energy in parallel tempering Monte Carlo using the exponential averaging method is discussed and the results are compared with those of population annealing Monte Carlo using the…
We propose a new global optimization method ({\em Simulated Tempering}) for simulating effectively a system with a rough free energy landscape (i.e. many coexisting states) at finite non-zero temperature. This method is related to simulated…
Accurate knowledge of temperatures in power semiconductor modules is crucial for proper thermal management of such devices. Precise prediction of temperatures allows to operate the system at the physical limit of the device avoiding…
In this paper, we review the physical concepts of the nonequilibrium techniques for the calculation of free energies applied to magnetic systems using Monte Carlo simulations of different nonequilibrium processes. The methodology allows the…
This contribution is devoted to cover some technical aspects related to the use of the recently proposed energy probability distribution zeros in the study of phase transitions. This method is based on the partial knowledge of the partition…
We assess precision thermometry for an arbitrary single quantum system. For a $d$-dimensional harmonic system we show that the gap sets a single temperature that can be optimally estimated. Furthermore, we establish a simple linear…
We consider membranes adhered through specific receptor-ligand bonds. Thermal undulations of the membrane induce effective interactions between adhesion sites. We derive an upper bound to the free energy that is independent of interaction…
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…
It has been a grand challenge to resolve the temperature evolution of multi-well free-energy landscape which is fundamentally relevant to phase transitions and associated critical phenomena as listed by Ginzburg [Rev. Mod. Phys. 76 (2004)…
Integrated tempering sampling (ITS) method is an approach to enhance the sampling over a broad range of energies and temperatures in computer simulations. In this paper, a new version of integrated tempering sampling method is proposed. In…
The meaning of temperature in nonequilibrium thermodynamics is considered by using a forced harmonic oscillator in a heat bath, where we have two effective temperatures for the position and the momentum, respectively. We invent a concrete…
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between accuracy and computational efficiency, showing a $\times10$…
At zero temperature coupled cluster theory is widely used to predict total energies, ground state expectation values and even excited states for molecules and extended systems. Generalizations to finite temperature exist, however, they are…
We used a thermodynamic integration scheme, which is specifically designed for disordered systems, to compute the interfacial free energy of the solid-liquid interface in the hard-sphere model. We separated the bulk contribution to the…