Related papers: Reduced basis method for the nonlinear Poisson-Bol…
In this paper we have derived explicitly computable bounds on the error in energy norms for the fully nonlinear Poisson-Boltzmann equation. Together with the computable bounds, we have also obtained efficient error indicators which can…
The Immersed Boundary method is a simple, efficient, and robust numerical scheme for solving PDE in general domains, yet it only achieves first-order spatial accuracy near embedded boundaries. In this paper, we introduce a new high-order…
Traditional reduced order modeling techniques such as the reduced basis (RB) method (relying, e.g., on proper orthogonal decomposition (POD)) suffer from severe limitations when dealing with nonlinear time-dependent parametrized PDEs,…
Finite-sample bias is a pervasive challenge in the estimation of structural equation models (SEMs), especially when sample sizes are small or measurement reliability is low. A range of methods have been proposed to improve finite-sample…
Partial differential equations (PDEs) are widely used for modeling various physical phenomena. These equations often depend on certain parameters, necessitating either the identification of optimal parameters or the solution of the…
We consider the nonlinear Poisson-Boltzmann equation in the context of electrostatic models for a biological macromolecule, embedded in a bounded domain containing a solution of an arbitrary number of ionic species which is not necessarily…
This paper draws on two sources of motivation: (1) The European Union Emission Trading Scheme (EU-ETS) aims at limiting the overall emissions of greenhouse gases. The optimal abatement strategy of companies for the use of emission permits…
We develop an accurate, highly efficient and scalable random batch Ewald (RBE) method to conduct simulations in the isothermal-isobaric ensemble (the NPT ensemble) for charged particles in a periodic box. After discretizing the Langevin…
Many nanostructures today are low-dimensional and flimsy, and therefore get easily distorted. Distortion-induced symmetry-breaking makes conventional, translation-periodic simulations invalid, which has triggered developments for new…
High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on…
Restricted Boltzmann machines (RBMs) are energy-based models analogous to the Ising model and are widely applied in statistical machine learning. The standard inverse Ising problem with a complete dataset requires computing both data and…
An energy preserving reduced order model is developed for the nontraditional shallow water equation (NTSWE) with full Coriolis force. The NTSWE in the noncanonical Hamiltonian/Poisson form is discretized in space by finite differences. The…
In this paper, we investigate tensor based nonintrusive reduced-order models (ROMs) for parametric cross-diffusion equations. The full-order model (FOM) consists of ordinary differential equations (ODEs) in matrix or tensor form resulting…
The Bethe-Salpeter equation (BSE) is currently the state of the art in the description of neutral electron excitations in both solids and large finite systems. It is capable of accurately treating charge-transfer excitations that present…
The Poisson-Boltzmann equation offers an efficient way to study electrostatics in molecular settings. Its numerical solution with the boundary element method is widely used, as the complicated molecular surface is accurately represented by…
In this contribution we present a new modeling and simulation framework for parametrized Lithium-ion battery cells. We first derive a new continuum model for a rather general intercalation battery cell on the basis of non-equilibrium…
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule's…
In this paper, Hamiltonian and energy preserving reduced-order models are developed for the rotating thermal shallow water equation (RTSWE) in the non-canonical Hamiltonian form with the state-dependent Poisson matrix. The high fidelity…
We investigate new developments of the combined Reduced-Basis and Empirical Interpolation Methods (RB-EIM) for parametrized nonlinear parabolic problems. In many situations, the cost of the EIM in the offline stage turns out to be…
In this paper, we propose a certified reduced basis (RB) method for quasilinear parabolic problems. The method is based on a space-time variational formulation. We provide a residual-based a-posteriori error bound on a space-time level and…