Related papers: Black-box inhomogeneous preconditioning for self-c…
We present a pollution-free first order system least squares (FOSLS) formulation for the Helmholtz equation, solved iteratively using a block preconditioner. This preconditioner consists of two components: one for the Schur complement,…
In this paper we present an overview of recent progress on the development and analysis of domain decomposition preconditioners for discretised Helmholtz problems, where the preconditioner is constructed from the corresponding problem with…
We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…
A new class of methods is introduced for solving the Kohn-Sham equations of density functional theory, based on constructing a mapping dynamically between the Kohn-Sham system and an auxiliary system. The resulting auxiliary density…
Stochastic Galerkin finite element discretizations of partial differential equations with coefficients characterized by arbitrary distributions lead, in general, to fully block dense linear systems. We propose two novel strategies for…
The goal of this work is to revisit the eigenfunction-expansion-based perturbation theory for the defocusing nonlinear Schr\"odinger equation a nonzero background, and develop it to correctly predict the slow-time evolution of the dark…
We propose domain decomposition preconditioners for the solution of an integral equation formulation of forward and inverse acoustic scattering problems with point scatterers. We study both forward and inverse problems and propose…
This work presents a novel agglomeration-based multilevel preconditioner designed to accelerate the convergence of iterative solvers for linear systems arising from the discontinuous Galerkin discretization of the monodomain model in…
This paper applies topology optimisation to the design of structures with periodic microstructural details without length scale separation, i.e. considering the complete macroscopic structure and its response, while resolving all…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
The (Isogeometric) Finite Cell Method - in which a domain is immersed in a structured background mesh - suffers from conditioning problems when cells with small volume fractions occur. In this contribution, we establish a rigorous scaling…
We investigate the properties of a system of semi-diluted polymers in the presence of charged groups and counter-ions, by means of self-consistent field theory. We study a system of polyelectrolyte chains grafted to a similarly, as well as…
We revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn-Sham Density Functional Theory functionals on simulation of small to medium-size proteins…
We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negative energy continuum in the DKS operator, the existing…
The Floquet theorem allows to reformulate periodic time-dependent problems such as the interaction of a many-body system with a laser field in terms of time-independent, field-dressed states, also known as Floquet states. If this was…
We propose a new preconditioner for the Ohta--Kawasaki equation, a nonlocal Cahn--Hilliard equation that describes the evolution of diblock copolymer melts. We devise a computable approximation to the inverse of the Schur complement of the…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
We present an accurate and efficient formulation of the stress tensor for real-space Kohn-Sham Density Functional Theory (DFT) calculations. Specifically, while employing a local formulation of the electrostatics, we derive a linear-scaling…
In this work, we present scalable balancing domain decomposition by constraints methods for linear systems arising from arbitrary order edge finite element discretizations of multi-material and heterogeneous 3D problems. In order to enforce…