Related papers: Sequential cavity method for computing free energy…
In the present paper, we show a simple method to obtain fittings for the surface and curvature tensions. The method uses the nuclear mass of a spherical fully ionized atom and a simple expression for the binding energy such that a least…
The conformational free energy landscape of a system is a fundamental thermodynamic quantity of importance particularly in the study of soft matter and biological systems, in which the entropic contributions play a dominant role. While…
In this work we propose a new algorithm for the computation of statistical equilibrium quantities on a cubic lattice when both an energy and a statistical temperature are involved. We demonstrate that the pivot algorithm used in situations…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
We review the literature on scaled particle theory (SPT) and its extensions and discuss results applied to describe the thermodynamics of hard particle mixtures. After explaining the basic concepts of scaled particle theory to compute the…
Monte Carlo simulations are used to study the behavior of two polymers under confinement in a cylindrical tube. Each polymer is modeled as a chain of hard spheres. We measure the free energy of the system, F, as a function of the distance…
In a finite volume, resonances and multi-hadron states are identified by discrete energy levels. When comparing the results of lattice QCD calculations to scattering experiments, it is important to have a way of associating the energy…
The mechanical problem discussed in this paper focuses on the stress state estimation in a composite laminate in the vicinity of a free edge or microcracks. To calculate these stresses, we use two models called Multiparticle Models of…
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…
We use lattice QCD calculations of the finite-volume spectra of systems of two and three mesons to determine, for the first time, three-particle scattering amplitudes with physical quark masses. Our results are for combinations of $\pi^+$…
We perform equilibrium computer simulations of a two-dimensional pinned flexible polymer exposed to a quenched disorder potential consisting of hard disks. We are especially interested in the high-density regime of the disorder, where…
The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and Ladd[J. Chem. Phys. 81,3188 (1984)]. In order to show its…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
We propose and analyze a structure-preserving parametric finite element method (SP-PFEM) for the evolution of closed curves under anisotropic surface diffusion with surface energy density $\hat{\gamma}(\theta)$. Our primary theoretical…
We propose a model for the coupling between free fluid and a linearized poro-hyperelastic body. In this model, the Brinkman equation is employed for fluid flow in the porous medium, incorporating inertial effects into the fluid dynamics. A…
We propose a subvolume method to study the $\theta$ dependence of the free energy density of the four-dimensional SU($N$) Yang-Mills theory on the lattice. As an attempt, the method is first applied to SU(2) Yang-Mills theory at…
We introduce a version of the cavity method for diluted mean-field spin models that allows the computation of thermodynamic quantities similar to the Franz-Parisi quenched potential in sparse random graph models. This method is developed in…
Simulating mobile liquid-gas interfaces with the free-surface lattice Boltzmann method (FSLBM) requires frequent re-initialization of fluid flow information in computational cells that convert from gas to liquid. The corresponding…
The determination of potentials of mean force for solute insertion in a membrane by means of all-atom molecular dynamics simulations is often hampered by sampling issues. A multiscale approach to conformational sampling was recently…
We introduce an innovative numerical technique based on convex optimization to solve a range of infinite dimensional variational problems arising from the application of the background method to fluid flows. In contrast to most existing…