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A general approach based on gauge invariance requirements has been developed for automatic construction of quantum kinetic equation in electron systems, far for equilibrium. Proposed theoretical scheme has high generality and automatism and…
The dynamics of magnetisation in a bounded ferromagnet in $\mathbb{R}^d$ ($d=1,2$) at high temperatures can be described by the stochastic Landau--Lifshitz--Bloch (sLLB) equation, which is a vector-valued quasilinear stochastic partial…
The numerical solution of the many-body problem of interacting electrons and ions is a key challenge in condensed matter physics, chemistry, and materials science. Traditional methods to solve the multi-component quantum Hamiltonian are…
This paper presents a stochastic block-coordinate proximal Newton method for minimizing the sum of a blockwise Lipschitz-continuously differentiable function and a separable nonsmooth convex function. At each iteration, the method randomly…
We consider nodal-based Lagrangian interpolations for the finite element approximation of the Maxwell eigenvalue problem. The first approach introduced is a standard Galerkin method on Powell-Sabin meshes, which has recently been shown to…
We consider the class of convex minimization problems, composed of a self-concordant function, such as the $\log\det$ metric, a convex data fidelity term $h(\cdot)$ and, a regularizing -- possibly non-smooth -- function $g(\cdot)$. This…
There has been interest in recent years to assess the ability of astrophysical hydrodynamics codes to correctly model the Kelvin-Helmholtz instability. Smoothed particle hydrodynamics (SPH), in particular, has received significant…
Recently, a Levenberg-Marquardt method with Singular Scaling matrix, called LMMSS, was proposed and successfully applied in parameter estimation in heat conduction problems, where the choice of suitable singular scaling matrix resulted in…
Self-consistent approaches in many-electron problems typically converge to an unphysical solution in strongly correlated regimes. By deriving the mathematical condition for the stability of the physical solution, we unveil the precise…
Efficient and energy stable high order time marching schemes are very important but not easy to construct for the study of nonlinear phase dynamics. In this paper, we propose and study two linearly stabilized second order semi-implicit…
We propose a novel efficient algorithm to solve Poisson equation in irregular two dimensional domains for electrostatics. It can handle Dirichlet, Neumann or mixed boundary problems in which the filling media can be homogeneous or…
High-frequency issues have been remarkably challenges in numerical methods for partial differential equations. In this paper, a learning based numerical method (LbNM) is proposed for Helmholtz equation with high frequency. The main novelty…
The high-frequency Helmholtz equation on the entire space is truncated into a bounded domain using the perfectly matched layer (PML) technique and subsequently, discretized by the higher-order finite element method (FEM) and the continuous…
In this paper we prove that for stable semi-discretizations of the wave equation for the WaveHoltz iteration is guaranteed to converge to an approximate solution of the corresponding frequency domain problem, if it exists. We show that for…
A multiscale numerical method is proposed for the solution of semi-linear elliptic stochastic partial differential equations with localized uncertainties and non-linearities, the uncertainties being modeled by a set of random parameters. It…
An unsteady problem is considered for a space-fractional equation in a bounded domain. A first-order evolutionary equation involves the square root of an elliptic operator of second order. Finite element approximation in space is employed.…
Using uniform global Carleman estimates for discrete elliptic and semi-discrete hyperbolic equations, we study Lipschitz and logarithmic stability for the inverse problem of recovering a potential in a semi-discrete wave equation,…
Nonlinear programming (NLP) plays a critical role in domains such as power energy systems, chemical engineering, communication networks, and financial engineering. However, solving large-scale, nonconvex NLP problems remains a significant…
The inertial extended Lagrangian/self-consistent field scheme (iEL-SCF) has been adopted for solving charge equilibration in LAMMPS as part of the reactive force field ReaxFF, which due to the charge conservation constraint requires solving…
We examine the use of the Dirichlet-to-Neumann coarse space within an additive Schwarz method to solve the Helmholtz equation in 2D. In particular, we focus on the selection of how many eigenfunctions should go into the coarse space. We…