Related papers: Efficient dielectric matrix calculations using the…
In this work we introduce a memory-efficient method for computing the action of a Hermitian matrix function on a vector. Our method consists of a rational Lanczos algorithm combined with a basis compression procedure based on rational…
This paper concerns robust numerical treatment of an elliptic PDE with high contrast coefficients, for which classical finite-element discretizations yield ill-conditioned linear systems. This paper introduces a procedure by which the…
Optimizing density-functional theory (DFT) and G0W0 calculations present coupled problems as orbitals from DFT are needed as G0W0 starting points. Applied to 341 two-dimensional (2D) materials, we demonstrate that CAM-B3LYP provides minimal…
We develop and analyze efficient "coordinate-wise" methods for finding the leading eigenvector, where each step involves only a vector-vector product. We establish global convergence with overall runtime guarantees that are at least as good…
We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized non-orthogonal basis sets. Our approach does not require the…
We present a class of spline finite element methods for time-domain wave propagation which are particularly amenable to explicit time-stepping. The proposed methods utilize a discontinuous Galerkin discretization to enforce continuity of…
We examine and compare several iterative methods for solving large-scale eigenvalue problems arising from nuclear structure calculations. In particular, we discuss the possibility of using block Lanczos method, a Chebyshev filtering based…
The ability to decompose a signal in an orthonormal basis (a set of orthogonal components, each normalized to have unit length) using a fast numerical procedure rests at the heart of many signal processing methods and applications. The…
The computation of the partial generalized singular value decomposition (GSVD) of large-scale matrix pairs can be approached by means of iterative methods based on expanding subspaces, particularly Krylov subspaces. We consider the joint…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
We present a next-generation version of EDIpack, a flexible, high-performance numerical library using Lanczos-based exact diagonalization to solve generic quantum impurity problems, such as those introduced in Dynamical Mean-Field Theory to…
An accelerated boundary integral method for Stokes flow of a suspension of deformable particles is presented for an arbitrary domain and implemented for the important case of a planar slit geometry. The computational complexity of the…
Despite the tremendous progress of Masked Autoencoders (MAE) in developing vision tasks such as image and video, exploring MAE in large-scale 3D point clouds remains challenging due to the inherent irregularity. In contrast to previous 3D…
Low Earth Orbit (LEO) satellite communication is a critical component in the development of sixth generation (6G) networks. The integration of massive multiple-input multiple-output (MIMO) technology is being actively explored to enhance…
Dielectric metasurfaces provide a unique platform for efficient harmonic generation and optical wavefront manipulation at the nanoscale. Tailoring phase and amplitude of a nonlinearly generated wave with a high emission efficiency using…
Full Waveform Inversion (FWI) stands as a nonlinear, high-resolution technology for subsurface imaging via surface-recorded data. This paper introduces an augmented Lagrangian dual formulation for FWI, rooted in the viewpoint that Lagrange…
We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0{\Gamma}). These approaches are tested on benchmark data sets covering full valence spectra (first ionization potentials…
This paper revisits the error analysis of the Stochastic Lanczos Quadrature (SLQ) method for approximating the trace of matrix functions, with a specific focus on asymmetric Lanczos quadrature rules. We reexplain an existing theoretical…
Scattering by an isolated defect embedded in a dielectric medium of two dimensional periodicity is of interest in many sub-fields of electrodynamics. Present approaches to compute this scattering rely either on the Born approximation and…
We study the design and implementation of numerical methods to solve the generalized Langevin equation (GLE) focusing on canonical sampling properties of numerical integrators. For this purpose, we cast the GLE in an extended phase space…