相关论文: Scalable approximation and solvers for ionic elect…
Ionic electrodiffusion and osmotic water flow are central processes in many physiological systems. We formulate a system of partial differential equations that governs ion movement and water flow in biological tissue. A salient feature of…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
The transport and dispersion of multiple species of charged ions are central to many biological and physical processes, including electrokinetic ion separation. However, most theoretical studies of dispersion in channels have focused on…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
This paper investigates the energy efficiency (EE) optimization in downlink multi-cell massive multiple-input multiple-output (MIMO). In our research, the statistical channel state information (CSI) is exploited to reduce the signaling…
Detailed ionic models of cardiac cells are difficult for numerical simulations because they consist of a large number of equations and contain small parameters. The presence of small parameters, however, may be used for asymptotic reduction…
We present a 3D finite element solver for the nonlinear Poisson-Nernst-Planck (PNP) equations for electrodiffusion, coupled to the Stokes system of fluid dynamics. The model serves as a building block for the simulation of macromolecule…
We review a scalable two- and three-dimensional computer code for low-temperature plasma simulations in multi-material complex geometries. Our approach is based on embedded boundary (EB) finite volume discretizations of the minimal…
Drift-diffusion models that account for the motion of both electronic and ionic charges are important tools for explaining the hysteretic behaviour and guiding the development of metal halide perovskite solar cells. Furnishing numerical…
Several relaxation approximations to partial differential equations have been recently proposed. Examples include conservation laws, Hamilton-Jacobi equations, convection-diffusion problems, gas dynamics problems. The present paper focuses…
Learning to sample from complex unnormalized distributions over discrete domains emerged as a promising research direction with applications in statistical physics, variational inference, and combinatorial optimization. Recent work has…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The Poisson-Nernst-Planck (PNP) equations are one of the most effective model for describing electrostatic interactions and diffusion processes in ion solution systems, and have been widely used in the numerical simulations of biological…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the…
The traditional explicit electrostatic momentum-conserving Particle-in-cell algorithm requires strict resolution of the electron Debye length to deliver numerical accuracy. The explicit electrostatic energy-conserving Particle-in-Cell…
Achieving large-scale kinetic modelling is a crucial task for the development and optimization of modern plasma devices. With the trend of decreasing pressure in applications such as plasma etching, kinetic simulations are necessary to…
We consider the numerical solution of coupled volume-surface reaction-diffusion systems having a detailed balance equilibrium. Based on the conservation of mass, an appropriate quadratic entropy functional is identified and an…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
Computational electromagnetics (CEM) is employed to numerically solve Maxwell's equations, and it has very important and practical applications across a broad range of disciplines, including biomedical engineering, nanophotonics, wireless…