Related papers: Preconditioning orbital minimization method for pl…
This paper introduces the localized sparsifying preconditioner for the pseudospectral approximations of indefinite systems on periodic structures. The work is built on top of the recently proposed sparsifying preconditioner with two major…
We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B…
PDE-constrained optimization aims at finding optimal setups for partial differential equations so that relevant quantities are minimized. Including sparsity promoting terms in the formulation of such problems results in more practically…
This paper proposes a minimal contractor and a minimal separator for an area delimited by an hyperbola of the plane. The task is facilitated using actions induced by the hyperoctahedral group of symmetries. An application related to the…
In this note we present a multigrid preconditioning method for solving quadratic optimization problems constrained by a fractional diffusion equation. Multigrid methods within the all-at-once approach to solve the first order-order…
This paper proposes an algorithmic technique for a class of optimal control problems where it is easy to compute a pointwise minimizer of the Hamiltonian associated with every applied control. The algorithm operates in the space of relaxed…
We describe preconditioned iterative methods for estimating the number of eigenvalues of a Hermitian matrix within a given interval. Such estimation is useful in a number of applications.In particular, it can be used to develop an efficient…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
This work presents a nonintrusive physics-preserving method to learn reduced-order models (ROMs) of canonical Hamiltonian systems. Traditional intrusive projection-based model reduction approaches utilize symplectic Galerkin projection to…
By exploiting the invariance of the molecular Hamiltonian by a unitary transformation of the orbitals it is possible to significantly shorter the depth of the variational circuit in the Variational Quantum Eigensolver (VQE) algorithm by…
This paper presents the sparsifying preconditioner for the time-harmonic Maxwell's equations in the integral formulation. Following the work on sparsifying preconditioner for the Lippmann-Schwinger equation, this paper generalizes that…
In this contribution, we extend the hybridization framework for the Hodge Laplacian [Awanou et al., Hybridization and postprocessing in finite element exterior calculus, 2023] to port-Hamiltonian systems describing linear wave propagation…
For some typical and widely used non-convex half-quadratic regularization models and the Ambrosio-Tortorelli approximate Mumford-Shah model, based on the Kurdyka-\L ojasiewicz analysis and the recent nonconvex proximal algorithms, we…
For the class of continuous, measure-preserving automorphisms on compact metric spaces, a procedure is proposed for constructing a sequence of finite-dimensional approximations to the associated Koopman operator on a Hilbert space. These…
We introduce a new preconditioner for a recently developed pressure-robust hybridized discontinuous Galerkin (HDG) finite element discretization of the Stokes equations. A feature of HDG methods is the straightforward elimination of…
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated…
We discuss a spectral method for the numerical solution of the Vlasov-Poisson system where the velocity space is decomposed by means of an Hermite basis. We describe a semi-implicit time discretization that extends the range of numerical…
In this work, a kernel-based surrogate for integrating Hamiltonian dynamics that is symplectic by construction and tailored to large prediction horizons is proposed. The method learns a scalar potential whose gradient enters a…
A purification algorithm for expanding the single-particle density matrix in terms of the Hamiltonian operator is proposed. The scheme works with a predefined occupation and requires less than half the number of matrix-matrix…
Efficient and accurate numerical propagation of the time dependent Schroedinger equation is a problem with applications across a wide range of physics. This paper develops an efficient, trivially parallelizeable method for relaxing a trial…