相关论文: Computing electrostatic potentials using regulariz…
Electrostatics is of paramount importance to chemistry, physics, biology, and medicine. The Poisson-Boltzmann (PB) theory is a primary model for electrostatic analysis. However, it is highly challenging to compute accurate PB electrostatic…
We present an energy-specific Bethe-Salpeter equation (BSE) implementation for efficient core and valence optical spectrum calculations. In energy-specific BSE, high-lying excitation energies are obtained by constructing trial vectors and…
High-dimensional partial-differential equations (PDEs) arise in a number of fields of science and engineering, where they are used to describe the evolution of joint probability functions. Their examples include the Boltzmann and…
Pressure Poisson equation (PPE) reformulations of the incompressible Navier-Stokes equations (NSE) replace the incompressibility constraint by a Poisson equation for the pressure and a suitable choice of boundary conditions. This yields a…
Restricted Boltzmann machines (RBMs) are endowed with the universal power of modeling (binary) joint distributions. Meanwhile, as a result of their confining network structure, training RBMs confronts less difficulties (compared with more…
The computational bottleneck of molecular dynamics is the pairwise additive long-range interactions between particles. The random batch Ewald (RBE) method provides a highly efficient and superscalable solver for long-range interactions, but…
In this paper, we propose and analyze the numerical algorithms for fast solution of periodic elliptic problems in random media in $\mathbb{R}^d$, $d=2,3$. We consider the stochastic realizations using checkerboard configuration of the…
A highly accurate self-consistent particle code to simulate the beam-beam collision in $e^+e^-$ storage rings has been developed. It adopts a method of solving the Poisson equation with an open boundary. The method consists of two steps:…
Particle-in-Cell (PIC) simulations rely on accurate solutions of the electrostatic Poisson equation, yet accuracy often deteriorates near irregular Dirichlet boundaries on Cartesian meshes. While much research has addressed discretization…
The so-called block-term decomposition (BTD) tensor model, especially in its rank-$(L_r,L_r,1)$ version, has been recently receiving increasing attention due to its enhanced ability of representing systems and signals that are composed of…
Accurate calibration of control parameters in quantum gates is crucial for high-fidelity operations, yet it represents a significant time and resource challenge, necessitating periods of downtime for quantum computers. Robust Phase…
We continue the presentation of the pragmatic mode-sum regularization (PMR) method for computing the renormalized stress-energy tensor (RSET). We show in detail how to employ the $t$-splitting variant of the method, which was first…
In this paper, we present an analytical solution to nonlocal continuum electrostatics for an arbitrary charge distribution in a spherical solute. Our approach relies on two key steps: (1) re-formulating the PDE problem using…
We consider an abstract framework for the numerical solution of optimal control problems (OCPs) subject to partial differential equations (PDEs). Examples include not only the distributed control of elliptic PDEs such as the Poisson…
This work further improves the pseudo-transient approach for the Poisson Boltzmann equation (PBE) in the electrostatic analysis of solvated biomolecules. The numerical solution of the nonlinear PBE is known to involve many difficulties,…
This paper is interested in developing reduced order models (ROMs) for repeated simulation of fractional elliptic partial differential equations (PDEs) for multiple values of the parameters (e.g., diffusion coefficients or fractional…
We introduce an efficient split finite element (FE) discretization of a y-independent (slice) model of the rotating shallow water equations. The study of this slice model provides insight towards developing schemes for the full 2D case.…
A unified treatment for fast and spectrally accurate evaluation of electrostatic potentials subject to periodic boundary conditions in any or none of the three spatial dimensions is presented. Ewald decomposition is used to split the…
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…
We study finite-difference approximations of both Poisson and Poisson-Boltzmann (PB) electrostatic energy functionals for periodic structures constrained by Gauss' law and a class of local algorithms for minimizing the finite-difference…