Related papers: Fast algorithm for periodic density fitting for Bl…
Finding and characterizing gravitational waves from individual supermassive black hole binaries is a central goal of pulsar timing array experiments, which will require analysis methods that can be efficient on our rapidly growing datasets.…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
Computational modeling of the properties of crystalline materials has become an increasingly important aspect of materials research, consuming hundreds of millions of CPU-hours at scientific computing centres around the world each year, if…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
We study the problem of robustly learning multi-dimensional histograms. A $d$-dimensional function $h: D \rightarrow \mathbb{R}$ is called a $k$-histogram if there exists a partition of the domain $D \subseteq \mathbb{R}^d$ into $k$…
In this paper, we present a mathematical analysis of time-dependent $N$-body electronic systems and establish mixed regularity for the corresponding wavefunctions. Based on this, we develop sparse grid approximations to reduce computational…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
In a previous work we introduced, in the context of gravitational wave science, an initial study on an automated domain-decomposition approach for reduced basis through hp-greedy refinement. The approach constructs local reduced bases of…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
We demonstrate that the spatial profiles of both propagating and evanescent Bloch-modes in a periodic structure can be extracted from a single measurement of electric field at the specified optical wavelength. We develop a systematic…
We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…
We introduce a fast Fourier spectral method to compute linearized collision operators of the Boltzmann equation for variable hard-sphere gases. While the state-of-the-art method provides a computational cost O(MN^4 log N), with N being the…
We present theory and algorithms to perform an all-sky coherent search for periodic signals of gravitational waves in narrow-band data of a detector. Our search is based on a statistic, commonly called the $\mathcal{F}$-statistic, derived…
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…
The Shirley reduced basis (SRB) represents the periodic parts of Bloch functions as linear combi- nations of eigenvectors taken from a coarse sample of the Brillouin zone, orthogonalized and reduced through proper orthogonal decomposition.…
Given a graph $G=(V, E)$ and and a proper labeling $f$ from $V$ to $\{1, ..., n\}$, we define $B(f)$ as the maximum absolute difference between $f(u)$ and $f(v)$ where $(u,v)\in E$. The bandwidth of $G$ is the minimum $B(f)$ for all $f$.…
We develop and analyze a new approach for simultaneously computing multiple solutions to the Helmholtz equation for different frequencies and different forcing functions. The new Multi-Frequency WaveHoltz (MFWH) algorithm is an extension of…
The $GW$ method is widely used for calculating the electronic band structure of materials. The high computational cost of $GW$ algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly…
We use lookup tables to design faster algorithms for important algebraic problems over finite fields. These faster algorithms, which only use arithmetic operations and lookup table operations, may help to explain the difficulty of…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…