Related papers: Sequential cavity method for computing free energy…
In computational engineering, ensuring the integrity and safety of structures in fields such as aerospace and civil engineering relies on accurate stress prediction. However, analytical methods are limited to simple test cases, and…
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…
Acoustic and elastic wave equations are routinely used in geophysical and engineering studies to simulate the propagation of waves, with a broad range of applications, including seismology, near surface characterization, non-destructive…
The equation of state of QCD matter at high densities is relevant for neutron star structure and for neutron star mergers and has been a focus of recent work. We show how lattice QCD simulations, free of sign problems, can provide an upper…
In this letter, by writing the volume as a function of coordinates of atoms, we present a new constant-pressure molecular dynamics method with parameters free. This method is specially appropriate for the finite system in which the periodic…
The computation of damping rates of an oscillating fluid with a free surface in which viscosity is small and surface tension high is numerically challenging. A typical application requiring such computation is drop-on-demand (DoD)…
We introduce two new particle-based algorithms for learning latent variable models via marginal maximum likelihood estimation, including one which is entirely tuning-free. Our methods are based on the perspective of marginal maximum…
Solvation free energies are efficiently predicted by molecular density functionnal theory (MDFT) if one corrects the overpressure introduced by the usual homogeneous reference fluid approximation. Sergiievskyi et al. [Sergiievskyi et al.,…
Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By…
We present the results of extensive numerical self-consistent field (SCF) and 3-dimensional off-lattice Monte Carlo (MC) studies of a spherical brush confined into a spherical cavity. The monomer density profile and the cavity pressure have…
Current theories of heteropolymers are inherently macrpscopic, but are applied to folding proteins which are only mesoscopic. In these theories, one computes the averaged free energy over sequences, always assuming that it is self-averaging…
We investigate the vacuum expectation value of the surface energy-momentum tensor (SEMT) for a scalar field with general curvature coupling in the geometry of two branes orthogonal to the boundary of anti-de Sitter (AdS) spacetime. For…
For the first time the persistent current in a 2D free-electron system has been calculated analytically. The tight binding model is considered on a square lattice with filling factor 1/2. The array has a shape of rectangle with boundary…
Solid-state dewetting (SSD), a widespread phenomenon in solid-solid-vapor system, could be used to describe the accumulation of solid thin films on the substrate. In this work, we consider the sharp interface model for axisymmetric SSD with…
We investigate the computational efficiency of two stochastic based alternatives to the Sequential Propagator Method used in Lattice QCD calculations of heavy-light semileptonic form factors. In the first method, we replace the sequential…
Within this work we derive and analyse an expression for the free energy of a single-species system in the thermodynamic limit in terms of a generalised cavity volume, that is exact in general, and in principle applicable to systems across…
We derive a formula that expresses the density of states of a system with continuous degrees of freedom as a function of microcanonical averages of squared gradient and Laplacian of the Hamiltonian. This result is then used to propose a…
Most of the lattice Boltzmann methods simulate an approximation of the sharp interface problem of dissolution and precipitation. In such studies the curvature-driven motion of interface is neglected in the Gibbs-Thomson condition. In order…
Monte Carlo simulations are used to study the conformational properties of a folded semiflexible polymer confined to a long channel. We measure the variation in the conformational free energy with respect to the end-to-end distance of the…
We study the sine-Gordon quantum field theory at finite temperature by generalizing the method of random surfaces to compute the free energy and one-point functions of exponential operators non-perturbatively. Focusing on the gapped phase…