Related papers: Computing Gibbs free energy differences by interfa…
We discuss the computation of the grand canonical partition sum describing hot matter in systems with the Higgs mechanism in the presence of non-zero conserved global charges. We formulate a set of simple rules for that computation in the…
Temperature effects on the energetics of the 90-degree partial dislocation in silicon and germanium are investigated, using non-equilibrium methods to estimate free energies, coupled with Monte Carlo simulations. Atomic interactions 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…
Starting from the Lifshitz formula for the Casimir force between parallel plates we calculate the difference between the forces at two different settings, one in which the temperature is $T_1=350$ K, the other when $T_2=300$ K. As material…
The heat capacity of solids at intermediate-to-high temperatures is of fundamental importance to several fields ranging from geology to material science. It depends on a variety of factors, with anharmonicity and, ultimately, melting…
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and…
This paper is committed to investigate an extension of the classical adaptive biasing force method, which is used to compute the free energy related to the Boltzmann-Gibbs measure and a reaction coordinate function. The issue of this…
In a previous work, the n-vicinity method for approximate calculation of the partition function of a spin system was proposed. The equation of state was obtained in the most general form. In the present paper, we analyze the applicability…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
For realistic crystals, the free energy strictly formulated in ensemble theory can hardly be obtained because of the difficulty in solving the high-dimension integral of the partition function, the dilemma of which makes it even a doubt if…
We present a machine-learning model based on normalizing flows that is trained to sample from the isobaric-isothermal ensemble. In our approach, we approximate the joint distribution of a fully-flexible triclinic simulation box and particle…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…
We study the melting temperature of heavy mesons in the hot medium of light quarks. By solving the covariant Schr\"odinger equations at finite temperature for mesons $D$, $\phi$ and $J/\psi$, we obtained the temperature dependence of their…
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 have developed a new and user-friendly interface energy calculation method that avoids problems deriving from numerical differences between bulk and slab calculations, such as the number of k points along the direction perpendicular to…
The isotope effect in the melting temperature of ice Ih has been studied by free energy calculations within the path integral formulation of statistical mechanics. Free energy differences between isotopes are related to the dependence of…
We calculate the free energies of unstable stacking fault (USF) configurations on the glide and shuffle slip planes in silicon as a function of temperature, using the recently developed Environment Dependent Interatomic Potential (EDIP). We…
A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating the energy of an atom in the system of interest a reference…
The atomic movement induced on melting has to overcome a viscous drag resistance. It is suggested that the latent heat of fusion supplies the required energy for this physical process. The viscosity model introduced here allows computation…
In our nonperturbative lattice investigation we study the interface tension of the finite-temperature electroweak phase transition. In this analysis the Higgs mass has been chosen to be about $35$ GeV. At the transition point of a finite…