Related papers: Black-box inhomogeneous preconditioning for self-c…
We study a preconditioner for a Hermitian positive definite linear system, which is obtained as the solution of a matrix nearness problem based on the Bregman log determinant divergence. The preconditioner is of the form of a Hermitian…
A striking consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of a bijection between the local density and the ground-state many-body wave function. Here we study the problem of constructing…
Discontinuous Galerkin (DG) methods offer an enormous flexibility regarding local grid refinement and variation of polynomial degrees for a variety of different problem classes. With a focus on diffusion problems, we consider DG…
In this paper, we propose a two-level overlapping additive Schwarz domain decomposition preconditioner for the symmetric interior penalty discontinuous Galerkin method for the second order elliptic boundary value problem with highly…
High-order implicit shock tracking (fitting) is a class of high-order numerical methods that use numerical optimization to simultaneously compute a high-order approximation to a conservation law solution and align elements of the…
We begin an investigation of inhomogeneous structures in holographic superfluids. As a first example, we study domain wall like defects in the 3+1 dimensional Einstein-Maxwell-Higgs theory, which was developed as a dual model for a…
We consider the simulation of electromagnetic scattering by single and multiple isotropic homogeneous dielectric particles using boundary integral equations. Galerkin discretizations of the classical Poggio-Miller-Chang-Harrington-Wu-Tsai…
The motivation for the development of a local finite density theory is discussed. One of the problems related to an instability in the baryon number fluctuation of the chiral symmetry breaking phase of the quark system in the local theory…
We propose and compare different strategies to construct dynamic density functional theories (DDFTs) for inhomogeneous polymer systems close to equilibrium from microscopic simulation trajectories. We focus on the systematic construction of…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
We give a novel convergence theory for two-level hybrid Schwarz domain-decomposition (DD) methods for finite-element discretisations of the high-frequency Helmholtz equation. This theory gives sufficient conditions for the preconditioned…
We formulate a set of equations that facilitate an exact numerical solution of the Kohn-Sham potential for a finite Hubbard chain with nearest neighbour hopping and arbitrary site potentials. The approach relies on a mapping of the…
When an excess charge carrier is added to a semiconducting polymer chain, it is well known that the carrier may self-trap into a polaronic state accompanied by a bond length adjustment pattern. A different mechanism of self-localization is…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
This work presents a general and unified theory describing block copolymer self-assembly in the presence of free surfaces and nanoparticles in the context of Self-Consistent Filed Theory. Specifically, the derived theory applies to free and…
We study the quantization of the excess charge on $N$ localized (ultra-screened) impurities in $d$-dimensional crystalline insulating systems. Solving Dyson's equation, we demonstrate that such charges are topological, by expressing them as…
An integrable model possessing inhomogeneous ground states is proposed as an effective model of non-uniform quantum condensates such as supersolids and Fulde--Ferrell--Larkin--Ovchinnikov superfluids. The model is a higher-order analog of…
Motivated by a wide range of real-world problems whose solutions exhibit boundary and interior layers, the numerical analysis of discretizations of singularly perturbed differential equations is an established sub-discipline within the…
In this article, we consider the extended Kohn-Sham model for atoms subjected to cylindrically-symmetric external potentials. The variational approximation of the model and the construction of appropriate discretization spaces are detailed…
We consider a PDE-constrained optimization problem of tracking type with parabolic state equation. The solution to the problem is characterized by the Karush-Kuhn-Tucker (KKT) system, which we formulate using a strong variational…