Related papers: Free energy calculation of crystalline solids usin…
Simple application of the Einstein model combined with the elastic description of solid state is developed. The frequency of quantum oscillators has been assumed as volume dependent and, furthermore, elastic energy terms of static character…
We propose a new Monte Carlo algorithm for the free energy calculation based on configuration space sampling. We implement this algorithm for Ising model. Comparison with the exact free energy shows an excellent agreement. We analyse the…
We study the energy current and its fluctuations in quantum gapless 1d systems far from equilibrium modeled by conformal field theory, where two separated halves are prepared at distinct temperatures and glued together at a point contact.…
Free energies are fundamental quantities governing phase behavior and thermodynamic stability in polymer systems, yet their accurate computation often requires extensive simulations and post-processing techniques such as the Bennett…
All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model formulations, both nonlinear eigenvalue problem and…
The kinetic energy distribution function satisfying the Boltzmann equation is studied analytically and numerically for a system of inelastic hard spheres in the case of binary collisions. Analytically, this function is shown to have a…
We reexamine cosmological applications of the holographic energy density in the framework of sourced Friedmann equations. This framework is suitable because it can accommodate a macroscopic interaction between holographic and ordinary…
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the…
We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illustrate the method with an application to precipitates in the…
A way to construct Boltzmann entropy, i.e., the entropy as a function of a microscopic pure state, for quantum field systems is proposed. Operators that shift the field in wavevector space are used in the construction. By employing an…
We present an isothermal fluctuating nonlinear hydrodynamic theory of crystallization in molecular liquids. A dynamic coarse-graining technique is used to derive the velocity field, a phenomenology, which allows a direct coupling between…
Quantum computing raises the possibility of solving a variety of problems in physics that are presently intractable. A number of such problems involves the physics of systems in or near thermal equilibrium. There are two main ways to…
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…
A general, multi-component Eulerian fluid theory is a set of nonlinear, hyperbolic partial differential equations. However, if the fluid is to be the large-scale description of a short-range many-body system, further constraints arise on…
We present a method for the direct evaluation of the difference between the free energies of two crystalline structures, of different symmetry. The method rests on a Monte Carlo procedure which allows one to sample along a path, through…
According to the Einstein, Weinberg, and M{\o}ller energy-momentum complexes, we evaluate the energy distribution of the singularity-free solution of the Einstein field equations coupled to a suitable nonlinear electrodynamics suggested by…
In Newtonian fluid dynamics simulations in which composition has been tracked by a nuclear reaction network, energy generation due to composition changes has generally been handled as a separate source term in the energy equation. A…
The microscopic approach to calculating the free energy of a three-dimensional Ising-like system in a homogeneous external field is developed in the higher non-Gaussian approximation (the $\rho^6$ model) at temperatures above the critical…
Normalizing flows have recently demonstrated the ability to learn the Boltzmann distribution of the Hubbard model, opening new avenues for generative modeling in condensed matter physics. In this work, we investigate the steps required to…
Efficient gradient computation of the Jacobian determinant term is a core problem in many machine learning settings, and especially so in the normalizing flow framework. Most proposed flow models therefore either restrict to a function…