Related papers: Partial-moment minimum-entropy models for kinetic …
We study kinetic models of reversible enzyme reactions and compare two techniques for analytic approximate solutions of the model. Analytic approximate solutions of non-linear reaction equations for reversible enzyme reactions are…
We propose a unified method for the large space-time scaling limit of \emph{linear} collisional kinetic equations in the whole space. The limit is of \emph{fractional} diffusion type for heavy tail equilibria with slow enough decay, and of…
The so-called semi-relativistic expansion of the weak charged current in powers of the initial nucleon momentum is performed to describe charge-changing, quasielastic neutrino reactions $(\nu_\mu,\mu^-)$ at intermediate energies. The…
The long range movement of certain organisms in the presence of a chemoattractant can be governed by long distance runs, according to an approximate Levy distribution. This article clarifies the form of biologically relevant model…
In this work we numerically study the diffusive limit of run & tumble kinetic models for cell motion due to chemotaxis by means of asymptotic preserving schemes. It is well-known that the diffusive limit of these models leads to the…
We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…
The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result,…
The hydrodynamic limit for a kinetic model of chemotaxis is investigated. The limit equation is a non local conservation law, for which finite time blow-up occurs, giving rise to measure-valued solutions and discontinuous velocities. An…
Quasi-one-dimensional bidirectional particle flow including the effect of chemotaxis is investigated through a modification of the John-Schadschneider-Chowdhury-Nishinari model. Specifically, we permit multiple lanes to be shared by both…
Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…
The hierarchy of equations for reduced density matrices that describes a thermodynamically equilibrium quantum system obtained earlier by the author is investigated in the momentum representation. In the paper it is shown that the use of…
This paper presents a numerical approximation technique for the Boltzmann equation based on a moment system approximation in velocity dependence and a discontinuous Galerkin finite-element approximation in position dependence. The closure…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
An exact Quantum Kinetic Monte Carlo method is proposed to calculate electron transport for 1D Fermi Hubbard model. The method is directly formulated in real time and can be applied to extract time dependent dynamics of general interacting…
A novel particle merging algorithm for rarefied gas dynamics simulations is proposed that can conserve arbitrary velocity and spatial moments of the particle distribution via solving a non-negative least squares problem. An extension that…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties…
We present a new approach to the study of equilibrium properties in many-body quantum physics. Our method takes inspiration from Density Matrix Quantum Monte Carlo and incorporates new crucial features. First of all, the dynamics is…
This paper presents in detail the originally developed Quadratic Point Estimate Method (QPEM), aimed at efficiently and accurately computing the first four output moments of probabilistic distributions, using 2n^2+1 sample (or sigma)…
We analyse convergence of a micro-macro acceleration method for the Monte Carlo simulation of stochastic differential equations with time-scale separation between the (fast) evolution of individual trajectories and the (slow) evolution of…