Related papers: Generalizing The Mean Spherical Approximation as a…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
We derive a retained-spin micropolar hydrodynamic closure from the Boltzmann--Curtiss equation using a generalized Chapman--Enskog construction in which the local mean spin is retained as a quasi-slow variable. Starting from the…
The present study explores combining machine learning (ML) algorithms with standard optical diagnostics (such as time-integrated emission spectroscopy and imaging) to accurately predict operating conditions and assess the emission…
The formulation of descriptors of the local chemical environment, enabling the construction of machine-learning models, is usually obtained by studying the properties of the expansion coefficients of a neighborhood density. In this work, we…
Any numerical method fails to provide us with acceptable results if not equipped with appropriate boundary conditions. Catering to more realistic applications, in the present article we have extended the work done on the one plus one…
We report applications of analytical formalisms and Molecular Dynamics (MD) simulations to the calculation of redox entropy of plastocyanin metalloprotein in aqueous solution. The goal of our analysis is to establish critical components of…
We present the mixed-configuration approximation (MCA) based on the auxiliary master equation approach impurity solver to study multiorbital correlated systems under equilibrium and nonequilibrium conditions within dynamical mean-field…
This article is devoted to the proof of the well-posedness of a model describing waves propagating in shallow water in horizontal dimension $d=2$ and in the presence of a fixed partially immersed object. We first show that this…
Level density $\rho(E,A)$ is derived for a one-component nucleon system with a given energy $E$ and particle number $A$ within the mean-field semiclassical periodic-orbit theory beyond the saddle-point method of the Fermi gas model. We…
We develop a mesoscopic approach to model the non-equilibrium behavior of membranes at the cellular scale. Relying on lattice Boltzmann methods, we develop a solution procedure to recover the Nernst-Planck equations and Gauss's law. A…
The study of the normalized sum of random variables and its asymptotic behaviour has been and continues to be a central chapter in probability and statistical mechanics. When those variables are independent the central limit theorem ensures…
We describe a hierarchy of stochastic boundary conditions (SBCs) that can be used to systematically eliminate finite size effects in Monte Carlo simulations of Ising lattices. For an Ising model on a $100 \times 100$ square lattice, we…
We show that a site-dependent mean-field approach captures the quantum phases of the disordered Bose-Hubbard model commonly adopted to describe ultracold bosons in random optical lattice potentials. The different phases, namely superfluid,…
We consider a continuum model of electrical signals in the human cortex, which takes the form of a system of semilinear, hyperbolic partial differential equations for the inhibitory and excitatory membrane potentials and the synaptic…
A new approach using a hyperbolic-equation system (HES) is proposed to solve for the electron fluids in quasi-neutral plasmas. The HES approach avoids treatments of cross-diffusion terms which cause numerical instabilities in conventional…
We consider the out-of-equilibrium dynamics of an interacting integrable system in the presence of an external dephasing noise. In the limit of large spatial correlation of the noise, we develop an exact description of the dynamics of the…
Accurate simulations of a condensed system of ions or polar molecules are concerned with proper handlings of the involved electrostatics. For such a Coulomb system at a charged planar interface, the Coulomb interaction averaged over the…
We use the mean-field approximation to simplify the master equation for sympathetic cooling of Bosons. For the mean single-particle occupation numbers, this approach yields the same equations as the factorization assumption introduced in an…
We analyze the mathematically rigorous BIBEE (boundary-integral based electrostatics estimation) approximation of the mixed-dielectric continuum model of molecular electrostatics, using the analytically solvable case of a spherical solute…
I introduce a dynamical field theory to describe the glassy behavior in supercooled liquids. The mean-field approximation of the theory predicts a dynamical arrest transition, as in ideal Mode-Coupling-Theory and mean-field discontinuous…