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We demonstrate the ability to calculate electromagnetic sum rules with the \textit{ab initio} symmetry-adapted no-core shell model. By implementing the Lanczos algorithm, we compute non-energy weighted, energy weighted, and inverse energy…
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the…
The Lanczos method is one of the most powerful and fundamental techniques for solving an extremal symmetric eigenvalue problem. Convergence-based error estimates depend heavily on the eigenvalue gap. In practice, this gap is often…
Signal-processing on graphs has developed into a very active field of research during the last decade. In particular, the number of applications using frames constructed from graphs, like wavelets on graphs, has substantially increased. To…
In this paper, we address the inverse problem of fast, stable, and high-quality wavefront reconstruction from pyramid wavefront sensor data for Adaptive Optics systems on Extremely Large Telescopes. For solving the indicated problem we…
Modern 4-wave mixing spectroscopies are expensive to obtain experimentally and computationally. In certain cases, the unfavorable scaling of quantum dynamics problems can be improved using a generalized quantum master equation (GQME)…
A matrix framework is presented for the solution of ODEs, including initial-, boundary and inner-value problems. The framework enables the solution of the ODEs for arbitrary nodes. There are four key issues involved in the formulation of…
Large-scale multiple-input multiple-output (MIMO) is an emerging wireless technology that deploys thousands of transmit antennas at the base-station to boost spectral efficiency. The classic weighted minimum mean-square-error (WMMSE)…
Gutzwiller-projected fermionic states can be efficiently implemented within quantum Monte Carlo calculations to define extremely accurate variational wave functions for Heisenberg models on frustrated two-dimensional lattices, not only for…
We derive and implement an alternative formulation of the Stochastic Lanczos algorithm to be employed in connection with the Many-Body Dispersion model (MBD). Indeed, this formulation, which is only possible due to the Stochastic Lanczos'…
We review a recent approach for the simulation of many-body interacting systems based on an efficient generalization of the Lanczos method for Quantum Monte Carlo simulations. This technique allows to perform systematic corrections to a…
The quasistatic limit of the antiplane shear-wave speed ('effective speed') $c$ in 2D periodic lattices is studied. Two new closed-form estimates of $c$ are derived by employing two different analytical approaches. The first proceeds from a…
When given a generalized matrix separation problem, which aims to recover a low rank matrix $L_0$ and a sparse matrix $S_0$ from $M_0=L_0+HS_0$, the work \cite{CW25} proposes a novel convex optimization problem whose objective function is…
This paper describes the software package Cucheb, a GPU implementation of the filtered Lanczos procedure for the solution of large sparse symmetric eigenvalue problems. The filtered Lanczos procedure uses a carefully chosen polynomial…
Using many-body perturbation theory within the $G_0W_0$ approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules -- benzene, thiophene, and (1,4)…
We develop an accelerated gradient descent algorithm on the Grassmann manifold to compute the subspace spanned by a number of leading eigenvectors of a symmetric positive semi-definite matrix. This has a constant cost per iteration and a…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
We construct an algorithm for implementing the discrete wavelet transform by means of matrices in SO_2(R) for orthonormal compactly supported wavelets and matrices in SL_m(R), m > = 2, for compactly supported biorthogonal wavelets. We show…
We propose a novel algorithm based on inexact GMRES methods for linear response calculations in density functional theory. Such calculations require iteratively solving a nested linear problem $\mathcal{E} \delta\rho = b$ to obtain the…