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We study a class of nonlinear elliptic problems with Dirichlet conditions in the framework of the Sobolev anisotropic spaces with variable exponent, involving an anisotropic operator on an unbounded domain $\Omega\subset \>I\!\!R^{N}\>(N…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…
Machine-learning based methods like physics-informed neural networks and physics-informed neural operators are becoming increasingly adept at solving even complex systems of partial differential equations. Boundary conditions can be…
Algorithms to determine transition probabilities in Monte Carlo simulations are tested using a system of classical particles with effective interactions which reproduce Bose-Einstein statistics. The system is appropriate for testing…
Charged systems interacting via Coulomb forces can be efficiently simulated by introducing a local, diffusing degree of freedom for the electric field. This paper formulates the continuum electrodynamic equations corresponding to the…
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the…
A new method to compute the symplectic structure of a quantum field theory with non trivial boundary conditions is proposed. Following the suggestion in \cite{ho:gnus, ardalan}, we regard that the boundary conditions are second class…
We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The…
In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…
In the present work, we study the classical behavior of an electric dipole in presence of an external uniform magnetic field. We derive equations and constants of motion from the Lagrangian formulation. We obtain an infinitely periodic…
We solve the Kato square root problem for general elliptic operators and systems with measurable and complex coefficients on any domain of the Euclidean space. The operators are subject to Dirichlet boundary conditions. We also allow…
We introduce a constrained energy functional to describe dielectric response. We demonstrate that the local functional is a generalization of the long ranged Marcus energy. Our re-formulation is used to implement a cluster Monte Carlo…
Recently, Murthy et al. [2017] and Escande et al. [2020] adopted the Lattice Boltzmann Method (LBM) to model the linear elastodynamic behaviour of isotropic solids. The LBM is attractive as an elastodynamic solver because it can be…
In a bounded domain, we consider a variable range nonlocal operator, which is maximally isotropic in the sense that its radius of interaction equals the distance to the boundary. We establish $C^{1,\alpha}$ boundary regularity and existence…
We establish global stability for a chemotaxis-growth model with logarithmic sensitivity under dynamic Dirichlet boundary conditions on a 1D domain. We analyze both parabolic-parabolic and parabolic-hyperbolic systems. The key challenge is…
The Kinetic-Diffusion Monte Carlo (KDMC) method is a powerful tool for simulating neutral particles in fusion reactors. It is a hybrid fluid-kinetic method that is significantly faster than pure kinetic methods at the cost of a small bias…
Structural and static properties of a classical two-dimensional (2D) system consisting of a finite number of charged particles which are laterally confined by a parabolic potential are investigated by Monte Carlo (MC) simulations and the…
We develop and test Quantum Monte Carlo algorithms which use a``twist'' or a phase in the wave function for fermions in periodic boundary conditions. For metallic systems, averaging over the twist results in faster convergence to the…
We study a shape optimization problem for the first eigenvalue of an elliptic operator in divergence form, with non constant coefficients, over a fixed domain $\Omega$. Dirichlet conditions are imposed along $\partial \Omega$ and, in…