Related papers: Nonequilibrium free-energy calculation of phase-bo…
We calculate the Casimir-Lifshitz pressure in a system consisting of two different 1D dielectric lamellar gratings having two different temperatures and immersed in an environment having a third temperature. The calculation of the pressure…
Systems in thermal equilibrium at non-zero temperature are described by their Gibbs state. For classical many-body systems, the Metropolis-Hastings algorithm gives a Markov process with a local update rule that samples from the Gibbs…
From the Ising model and the Lennard-Jones fluid, to water and the iron-carbon system, phase diagrams are an indispensable tool to understand phase equilibria. In spite of the effort of the simulation community the calculation of a large…
Preparing thermal (Gibbs) states is a common task in physics and computer science. Recent algorithms mimic cooling via system-bath coupling, where the cost is determined by mixing time, akin to classical Metropolis-like algorithms. However,…
This paper presents a grid-free simulation algorithm for the fully three-dimensional Vlasov--Poisson system for collisionless electron plasmas. We employ a standard particle method for the numerical approximation of the distribution…
Platinum is widely used as a pressure calibration standard. However, the established thermal EOS has uncertainties, especially in the high $P$-$T$ range. We use density functional theory to calculate the thermal equation of state of…
We use the linear sigma model coupled to quarks, together with a plausible location of the critical end point (CEP), to study the chiral symmetry transition in the QCD phase diagram. We compute the effective potential at finite temperature…
Classical real-time lattice simulations play an important role in understanding non-equilibrium phenomena in gauge theories and are used in particular to model the prethermal evolution of heavy-ion collisions. Above the Debye scale the…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. The discussed interface potential drop is a…
We develop a new fermionic path-integral formalism to analyze the phase diagram of open nonequilibrium systems. The formalism is applied to analyze an ensemble of two-level atoms interacting with a single-mode optical cavity, described by…
In lattice gauge theory (LGT) equilibrium simulations of QCD are usually performed with periodic boundary conditions (BCs). In contrast to that deconfined regions created in heavy ion collisions are bordered by the confined phase. Here we…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
In this paper, we describe a numerical continuation method that enables harmonic analysis of nonlinear periodic oscillators. This method is formulated as a boundary value problem that can be readily implemented by resorting to a standard…
The free-energy lattice Boltzmann (LB) model is one of the major multiphase models in the LB community. The present study is focused on a class of free-energy LB models in which the divergence of thermodynamic pressure tensor or its…
According to the Jarzynski theorem, equilibrium free energy differences can be calculated from the statistics of work carried out during non-equilibrium transformations. Although exact, this approach can be plagued by large statistical…
Gradients in free energies are the driving forces of physical and biochemical systems. To predict free energy differences with high accuracy, Molecular Dynamics (MD) and other methods based on atomistic Hamiltonians conduct sampling…
We study low--temperature non Gaussian thermal fluctuations of a system of classical particles around a (hypothetical) crystalline ground state. These thermal fluctuations are described by the behaviour of a system of long range interacting…
We review an scenario for the non-equilibrium dynamics of glassy systems that has been motivated by the exact solution of simple models. This approach allows one to set on firmer grounds well-known phenomenological theories. The old ideas…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…