相关论文: Resta-like preconditioning for self-consistent fie…

The operating principle of traveling-wave parametric amplifiers is typically understood in terms of the standard coupled mode theory, which describes the evolution of forward propagating waves without any reflections, i.e. for perfect…

A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab-initio molecular dynamics simulations with the full…

In this paper, we develop a multigrid preconditioner to solve Darcy flow in highly heterogeneous porous media. The key component of the preconditioner is to construct a sequence of nested subspaces $W_{\mathcal{L}}\subset…

This paper rigorously analyses preconditioners for the time-harmonic Maxwell equations with absorption, where the PDE is discretised using curl-conforming finite-element methods of fixed, arbitrary order and the preconditioner is…

In one of the most important methods in Density Functional Theory - the Full-Potential Linearized Augmented Plane Wave (FLAPW) method - dense generalized eigenproblems are organized in long sequences. Moreover each eigenproblem is strongly…

We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…

Modeling the chemical, electric, and thermal transport as well as phase transitions and the accompanying mesoscale microstructure evolution within a material in an electronic device setting involves the solution of partial differential…

The compositional model is often used to describe multicomponent multiphase porous media flows in the petroleum industry. The fully implicit method with strong stability and weak constraints on time-step sizes is commonly used in the…

We have developed a coupled-mode analysis framework for superconducting travelling-wave parametric amplifiers using the full Telegrapher's equations to incorporate loss-related behaviour. Our model provides an explanation of previous…

Momentum dependent local-ansatz wavefunction approach (MLA) to the correlated electron systems in solids has been further developed to solve best a self-consistent equation for variational parameters at non half-filling. With use of the…

A method is presented for tracing the locus of a specific peak in the frequency response under variation of a parameter. It is applicable to periodic, steady-state vibrations of harmonically forced nonlinear mechanical systems. It operates…

We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave…

The paper considers grad-div stabilized equal-order finite elements (FE) methods for the linearized Navier-Stokes equations. A block triangular preconditioner for the resulting system of algebraic equations is proposed which is closely…

Simulations play a key role for inference in collider physics. We explore various approaches for enhancing the precision of simulations using machine learning, including interventions at the end of the simulation chain (reweighting), at the…

Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic…

This paper aims to address two issues of integral equations for the scattering of time-harmonic electromagnetic waves by a perfect electric conductor with Lipschitz continuous boundary: ill-conditioned {boundary element Galerkin matrices}…

The Onsager-Stefan-Maxwell (OSM) equations are an important model of mass transport in multicomponent flows with multiple chemical species. They describe the coupling of diffusive fluxes between species, accounting for their interactions…

A block diagonal preconditioner with the minimal residual method and a block triangular preconditioner with the generalized minimal residual method are developed for Hu-Zhang mixed finite element methods of linear elasticity. They are based…

This paper presents a scalable physics-based block preconditioner for mixed-dimensional models in beam-solid interaction and their application in engineering. In particular, it studies the linear systems arising from a regularized…

Self-Consistent RPA is extended in a way so that it is compatable with a variational ansatz for the ground state wave function as a fermionic many-body vacuum. Employing the usual equation of motion technique, we arrive at extended RPA…