Related papers: Nonequilibrium free-energy calculation of phase-bo…
We analyze the thermodynamics of the focusing discrete nonlinear Schr\"odinger equation in dimensions $d\ge 3$ with general nonlinearity $p>1$ and under a model with two parameters, representing inverse temperature and strength of the…
A lattice system of interacting temperature loops, which is used in the Euclidean approach to describe equilibrium thermodynamic properties of an infinite system of interacting quantum particles performing anharmonic oscillations (quantum…
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…
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…
Estimating decay parameters in lattice simulations is a computationally demanding problem, requiring several volumes and momenta. We explore an alternative approach, where the transition amplitude can be extracted from the spectral…
One method for computationally determining phase boundaries is to explicitly simulate a direct coexistence between the two phases of interest. Although this approach works very well for fluid-fluid coexistences, it is often considered to be…
We revisit the Markov Entropy Decomposition, a classical convex relaxation algorithm introduced by Poulin and Hastings to approximate the free energy in quantum spin lattices. We identify a sufficient condition for its convergence, namely…
The solid-liquid interface free energy \gamma sl is a key parameter controlling nucleation and growth during solidification and other phenomena. There are intrinsic difficulties in obtaining accurate experimental values, and the previous…
The phase diagram of a stack of tensionless membranes with nonlinear curvature energy and vertical harmonic interaction is calculated exactly in a large number of dimensions of configuration space. At low temperatures, the system forms a…
We propose a numerical technique to compute the equilibrium free energy of glasses that cannot be prepared quasi-reversibly. For such systems, standard techniques for estimating the free energy by extrapolation, cannot be used. Instead, we…
Close-packed, classical dimer models on three-dimensional, bipartite lattices harbor a Coulomb phase with power-law correlations at infinite temperature. Here, we discuss the nature of the thermal phase transition out of this Coulomb phase…
The Casimir free energy for a system of two dielectric concentric nonmagnetic spherical bodies is calculated with use of a quantum statistical mechanical method, at arbitrary temperature. By means of this rather novel method, which turns…
We establish a new non-equilibrium scaling regime in the short time evolution of one-dimensional interacting open quantum systems subject to a generic heating mechanism. This dynamical regime is characterized by uncompensated phonon…
A non-isothermal phase field model that captures both displacive and diffusive phase transformations in a unified framework is presented. The model is developed in a formal thermodynamic setting, which provides guidance on admissible…
When compressed, certain lattices undergo phase transitions that may allow nuclei to gain significant kinetic energy. To explore the dynamics of this phenomenon, we develop a framework to study Coulomb coupled N-body systems constrained to…
In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such…
An energy-based liquid-vapor interface detection method is presented using molecular dynamics (MD) simulations of liquid menisci confined between two parallel plates under equilibrium and evaporation/condensation conditions. This method…
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…
The zero-temperature phase diagrams of imbalanced fermions in 3D optical lattices are investigated to evaluate the validity of the Fermi-Hubbard model. It is found that depending on the filling factor, s-wave scattering strength and lattice…