Related papers: Temperature Integration: an efficient procedure fo…
Thermodynamic parameters such as temperature and pressure can be defined from the statistical behavior of a system. Therefore, thermal fluctuation is an inseparable characteristic of these parameters which eventually finds its way into…
We introduce a straightforward, single-ensemble, path sampling approach to calculate free energy differences based on Jarzynski's relation. For a two-dimensional ``toy'' test system, the new (minimally optimized) method performs roughly one…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
In this paper we develop a generalized formalism for equilibrium thermodynamic systems when an information is shared between the system and the reservoir. The information results in a correction to the entropy of the system. This extension…
An analytic method for deriving the free energy of a three-dimensional Ising-like system near the critical point in a homogeneous external field is developed in the $\rho^6$ model approximation. The mathematical description proposed for…
We present a history-dependent Monte Carlo scheme for the efficient calculation of the free-energy of quantum systems, inspired by the Wang-Landau sampling and metadynamics method. When embedded in a path integral formulation, it is of…
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to standard equilibrium thermodynamic integration methods and…
We present a fast and accurate method to calculate vibrational properties for mechanically unstable high temperature phases that suffer from imaginary frequencies at zero temperature. The method is based on standard finite-difference…
We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used for replica exchange molecular dynamics [Plattner et al., J.…
Since the internal temperature is less accessible than surface temperature, there is an urgent need to develop accurate and real-time estimation algorithms for better thermal management and safety. This work presents a novel framework for…
We present a time-dependent formulation of coupled cluster theory. This theory allows for direct computation of the free energy of quantum systems at finite temperature by imaginary time integration and is closely related to the thermal…
The anharmonicity resulted from the intrinsic phonon interaction is neglected by quasiharmonic approximation. Although the intensive researches about anharmonicity have been done, up to now the free energy contributed by the anharmonicity…
We are used to measure temperature with a thermometer and we know from everyday life that different types of thermometers measure the same temperature. This experience can be based on equilibrium thermodynamics, which explains the…
We show how to achieve lattice-spacing independent results in numerical simulations of finite-temperature stochastic scalar field theories. We generalize the previous approach of hep-lat/9607026 by obtaining results which are independent of…
Parallel tempering, also known as replica exchange sampling, is an important method for simulating complex systems. In this algorithm simulations are conducted in parallel at a series of temperatures, and the key feature of the algorithm is…
We use a combination of perturbation theory and numerical techniques to study the equilibration of two interacting fields which are initially at thermal equilibrium at different temperatures. Using standard rules of quantum field theory, we…
Umbrella sampling is an efficient method for the calculation of free energy changes of a system along well-defined reaction coordinates. However, when multiple parallel channels along the reaction coordinate or hidden barriers in directions…
Temperature of a finite-sized system fluctuates due to the thermal fluctuations. However, a systematic mathematical framework for measuring or estimating the temperature is still underdeveloped. Here, we incorporate the estimation theory in…
We propose a self-adapted Monte Carlo approach to automatically determine the critical temperature by simulating two systems with different sizes at the same temperature. The temperature is increased or decreased by checking the short-time…