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This paper presents and analyzes a parallelizable iterative procedure based on domain decomposition for primal-dual weak Galerkin (PDWG) finite element methods applied to the Poisson equation. The existence and uniqueness of the PDWG…
Effective and causal observable functions for low-order lifting linearization of nonlinear controlled systems are learned from data by using neural networks. While Koopman operator theory allows us to represent a nonlinear system as a…
In this contribution we present a new computational method for coupled bulk-surface problems on time-dependent domains. The method is based on a space-time formulation using discontinuous piecewise linear elements in time and continuous…
We develop a linear-algebraic framework for dimensional analysis in systems with constraints, particularly when variables are numerous or related by implicit relations so that direct elimination is impractical. By expressing both…
Dynamical low-rank algorithms are a class of numerical methods that compute low-rank approximations of dynamical systems. This is accomplished by projecting the dynamics onto a low-dimensional manifold and writing the solution directly in…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
The birth of the lattice Boltzmann method (LBM) fulfils a dream that simple arithmetic calculations can simulate complex fluid flows without solving complicated partial differential flow equations. Its power and potential of resolving more…
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory…
The Poisson-Boltzmann equation (PBE) is an implicit solvent continuum model for calculating the electrostatic potential and energies of ionic solvated biomolecules. However, its numerical solution remains a significant challenge due strong…
This paper presents a three-scale computational strategy for the study of composite modeled at the mesoscale so that delamination can be reliably simulated. The solver is based on a LaTIn approach so that nonlinearities can be tackled at…
This note provides a detailed description and derivation of the domain decomposition algorithm that appears in previous works by the author. Given a large re-estimation problem, domain decomposition provides an iterative method for…
We study a model Coulomb fluid consisting of dipolar solvent molecules of finite extent generalizing the point-like Dipolar Poisson-Boltzmann model (DPB) previously introduced by Coalson and Duncan (J. Phys. Chem 100, 2612 (1996)) and…
Over the last two decades, several fast, robust, and high-order accurate methods have been developed for solving the Poisson equation in complicated geometry using potential theory. In this approach, rather than discretizing the partial…
Analogous to a model that predicts the linear scaling of the binding energy of a nucleus from the number of nucleons, a simple model was developed to account for the observed linear variation of the quantum-chemically computed total…
A multiscale method is proposed for a parabolic stochastic partial differential equation with additive noise and highly oscillatory diffusion. The framework is based on the localized orthogonal decomposition (LOD) method and computes a…
The lattice Boltzmann (LB) method is used to study the kinetics of domain growth of a binary fluid in a number of geometries modeling porous media. Unlike the traditional methods which solve the Cahn-Hilliard equation, the LB method…
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…
In computational biochemistry and biophysics, understanding the role of electrostatic interactions is crucial for elucidating the structure, dynamics, and function of biomolecules. The Poisson-Boltzmann (PB) equation is a foundational tool…
A linear Boltzmann equation is derived in the Boltzmann-Grad scaling for the deterministic dynamics of many interacting particles with random initial data. We study a Rayleigh gas where a tagged particle is undergoing hard-sphere collisions…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…