Related papers: Full-Frequency GW without Frequency
This paper proposes a frequency/time hybrid integral-equation method for the time dependent wave equation in two and three-dimensional spatial domains. Relying on Fourier Transformation in time, the method utilizes a fixed…
The Gromov-Wasserstein (GW) framework adapts ideas from optimal transport to allow for the comparison of probability distributions defined on different metric spaces. Scalable computation of GW distances and associated matchings on graphs…
Full waveform inversion (FWI) is a large-scale nonlinear ill-posed problem for which computationally expensive Newton-type methods can become trapped in undesirable local minima, particularly when the initial model lacks a low-wavenumber…
A fundamental challenge in data science is to match disparate point sets with each other. While optimal transport efficiently minimizes point displacements under a bijectivity constraint, it is inherently sensitive to rotations. Conversely,…
A GW approximation (GWA) method named U+GWA is proposed, where we can start GWA with more localized wave functions obtained by the local spin-density approximation (LSDA)+U method. Then GWA and U+GWA are applied to MnO, NiO, and V$_2$O$_3$…
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…
We propose a non grid-based interpolation scheme based on the information from the data collected from the vicinity of the query point. As a non-grid-based interpolation, the data points can be distributed randomly in a small region, and…
Iterative multiscale methods for electronic structure calculations offer several advantages for large-scale problems. Here we examine a nonlinear full approximation scheme (FAS) multigrid method for solving fixed potential and…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…
We focus on the use of the functional Wilsonian renormalization group framework characterized by a proper time regulator and test its use in the search of the scaling solutions and the critical properties of an O(N)-invariant scalar field…
A tomographic technique called full-waveform inversion has recently shown promise as a fast, affordable, and safe modality to image the brain using ultrasound. However, its high computational cost and memory footprint currently limit its…
We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response…
Given a symmetric matrix $A$, we show from the simple sketch $GAG^T$, where $G$ is a Gaussian matrix with $k = O(1/\epsilon^2)$ rows, that there is a procedure for approximating all eigenvalues of $A$ simultaneously to within $\epsilon…
We introduce a few variants on Frank-Wolfe style algorithms suitable for large scale optimization. We show how to modify the standard Frank-Wolfe algorithm using stochastic gradients, approximate subproblem solutions, and sketched decision…
A novel general approximation scheme (NGAS) proposed earlier (ref.2-3) is applied to the problem of the quartic anharmonic (QAHO) and the double-well-oscillator (QDWO) in quantum theory by choosing the infinite square-well-potential in one…
We develop a systematic multi-local expansion of the Polchinski-Wilson exact renormalization group (ERG) equation. Integrating out explicitly the non local interactions, we reduce the ERG equation obeyed by the full interaction functional…
With the emergence of Artificial Intelligence, numerical algorithms are moving towards more approximate approaches. For methods such as PCA or diffusion maps, it is necessary to compute eigenvalues of a large matrix, which may also be dense…
The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging…
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…
Full waveform inversion (FWI) is a nonlinear PDE constrained optimization problem, which seeks to estimate constitutive parameters of a medium such as phase velocity, density, and anisotropy, by fitting waveforms. Attenuation is an…