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In this study, the $\theta$-method is used for discretizing a class of evolutionary partial differential equations. Then, we transform the resultant all-at-once linear system and introduce a novel one-sided preconditioner, which can be fast…
In this paper we establish the interpolatory model reduction framework for optimal approximation of MIMO dynamical systems with respect to the $\mathcal{H}_2$ norm over a finite-time horizon, denoted as the $\mathcal{H}_2(t_f)$ norm. Using…
A class of preconditioners is introduced to enhance geometry optimisation and transition state search of molecular systems. We start from the Hessian of molecular mechanical terms, decompose it and retain only its positive definite part to…
We present two developments which enhance the predictive power of empirical shell-model Hamiltonians for cases in which calibration data are sparse. A recent improvement in the ab initio derivation of effective Hamiltonians leads to a much…
The goal of this paper is to propose preconditioners for the system of linear equations that arises from a discretization of fourth order elliptic problems using spectral element methods. These preconditioners are constructed using…
We establish a well-posedness and error-estimation framework that solves Hamilton-Jacobi equations by minimizing the least-squares residual of monotone finite-difference discretizations. This approach also applies naturally to second-order…
This paper focuses on minimizing a smooth function combined with a nonsmooth regularization term on a compact Riemannian submanifold embedded in the Euclidean space under a decentralized setting. Typically, there are two types of approaches…
In the past decade, there are many works on the finite element methods for the fully nonlinear Hamilton--Jacobi--Bellman (HJB) equations with Cordes condition. The linearised systems have large condition numbers, which depend not only on…
We present a new iterative method to reduce eccentricity in black-hole-binary simulations. Given a good first estimate of low-eccentricity starting momenta, we evolve puncture initial data for ~4 orbits and construct improved initial…
This work introduces the use of the Koopman operator theory to generate approximate analytical solutions for the zonal harmonics problem of a satellite orbiting a non-spherical celestial body. Particularly, the solution proposed directly…
Stellarator optimization is a multi-objective, non-convex problem characterized by a complex objective landscape containing many local minima. The solution resulting from a single optimization is highly sensitive to factors such as the…
We present a new efficient computational approach for time-dependent first-order Hamilton-Jacobi-Bellman PDEs. Since our method is based on a time-implicit Eulerian discretization, the numerical scheme is unconditionally stable, but…
PDE-constrained optimization problems with control or state constraints are challenging from an analytical as well as numerical perspective. The combination of these constraints with a sparsity-promoting $\rm L^1$ term within the objective…
We study the reliability of the constrained random phase approximation (cRPA) method for the calculation of low-energy effective Hamiltonians by considering multi-orbital lattice models with one strongly correlated "target" band and two…
Starting from the Hamiltonian for a dimer which includes all the electronic and electron-phonon terms consistent with a non-degenerate orbital, by a sequence of displacement and squeezing transformation we obtain an effective polaronic…
In this paper we consider a class of robust multilevel precontioners for the Helmholtz equation with high wave number. The key idea in this work is to use the continuous interior penalty finite element methods (CIP-FEM) studied in…
We analyze the method for calculation of properties of non-relativistic quantum systems based on exact diagonalization of space-discretized short-time evolution operators. In this paper we present a detailed analysis of the errors…
This work aims to accelerate the convergence of proximal gradient methods used to solve regularized linear inverse problems. This is achieved by designing a polynomial-based preconditioner that targets the eigenvalue spectrum of the normal…
In this paper a recently developed projector-based renormalization method (PRM) for many-particle Hamiltonians is applied to the periodic Anderson model (PAM) with the aim to describe heavy Fermion behavior. In this method high-energetic…
We present a simple way to discretize and precondition mixed variational formulations. Our theory connects with, and takes advantage of, the classical theory of symmetric saddle point problems and the theory of preconditioning symmetric…