Related papers: Double $\mathbf{k}$-Grid Method for Solving the Be…
The Bethe-Salpeter equation plays a crucial role in understanding the physics of correlated fermions, relating to optical excitations in solids as well as resonances in high-energy physics. Yet, it is notoriously difficult to control…
The first order condition of the constrained minimization problem leads to a saddle point problem. A multigrid method using a multiplicative Schwarz smoother for saddle point problems can thus be interpreted as a successive subspace…
The $k$-step Lanczos bidiagonalization reduces a matrix $A\in\mathbb{R}^{m\times n}$ into a bidiagonal form $B_k\in\mathbb{R}^{(k+1)\times k}$ while generates two orthonormal matrices $U_{k+1}\in\mathbb{R}^{m\times (k+1)}$ and…
We study the optical absorption spectra of small Ag_n (n=2,4,6,8) clusters using the Bethe-Salpeter equation (BSE) formalism with a Hamiltonian built from GW quasiparticle energies. Calculations are based on an effective core potential…
We provide an iterative solution approach for the indefinite Helmholtz equation discretised using finite elements, based upon a Hermitian Skew-Hermitian Splitting (HSS) iteration applied to the shifted operator, and prove that the iteration…
Computing the $GW$ quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating $GW$ corrections and spin-orbit coupling as separate perturbations…
This paper improves the convergence and robustness of a multigrid-based solver for the cross sections of the driven Schroedinger equation. Adding an Coupled Channel Correction Step (CCCS) after each multigrid (MG) V-cycle efficiently…
Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe-Salpeter equation (BSE) for electron-hole pairs…
The spectral bundle method proposed by Helmberg and Rendl is well established for solving large-scale semidefinite programs (SDP) thanks to its low per iteration computational complexity and strong practical performance. In this paper, we…
We propose a novel clustering model encompassing two well-known clustering models: k-center clustering and k-median clustering. In the Hybrid k-Clusetring problem, given a set P of points in R^d, an integer k, and a non-negative real r, our…
The $k$-$\mathtt{means}$++ seeding algorithm (Arthur & Vassilvitskii, 2007) is widely used in practice for the $k$-means clustering problem where the goal is to cluster a dataset $\mathcal{X} \subset \mathbb{R} ^d$ into $k$ clusters. The…
We provide a mathematical formulation and develop a computational framework for identifying multiple strains of microorganisms from mixed samples of DNA. Our method is applicable in public health domains where efficient identification of…
Blind source separation (BSS) methods have been applied to deal with the lack of selectivity of ion-selective electrodes (ISE). In this paper, differently from the standard BSS solutions, which are based on the optimization of a…
The impracticality of posterior sampling has prevented the widespread adoption of spike-and-slab priors in high-dimensional applications. To alleviate the computational burden, optimization strategies have been proposed that quickly find…
The method of solving the Bethe-Salpeter equation in Minkowski space, developed previously for spinless particles, is extended to a system of two fermions. The method is based on the Nakanishi integral representation of the amplitude and on…
Spectral clustering is a popular clustering method. It first maps data into the spectral embedding space and then uses Kmeans to find clusters. However, the two decoupled steps prohibit joint optimization for the optimal solution. In…
In this manuscript, we present a collective multigrid algorithm to solve efficiently the large saddle-point systems of equations that typically arise in PDE-constrained optimization under uncertainty, and develop a novel convergence…
We develop SOS-RILT-MP2, an efficient Gaussian-based periodic scaled opposite-spin second-order M{\o}ller-Plesset perturbation theory (SOS-MP2) algorithm that utilizes the resolution-of-the-identity approximation (RI) combined with the…
A recursive extension of the hybrid tetrahedron method for Brillouin-zone integration is proposed, allowing iterative tetrahedron refinement and significantly reducing the error from the linear tetrahedron method. The Brillouin-zone…
A first principles approach is presented for calculations of optical -- ultraviolet (UV) spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calculations using the \textsc{NBSE} code combined with…