Related papers: Low-scaling $GW$ with benchmark accuracy and appli…

The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…

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…

Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps…

Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at…

One of the main bottlenecks in gravitational wave (GW) astronomy is the high cost of performing parameter estimation and GW searches on the fly. We propose a novel technique based on Reduced Order Quadratures (ROQs), an application and…

The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…

Approximations are commonly employed in realistic applications of scientific Bayesian inference, often due to convenience if not necessity. In the field of gravitational-wave (GW) data analysis, fast-to-evaluate but approximate waveform…

We present a machine learning (ML) framework that predicts $G_0W_0$ quasiparticle energies across molecular dynamics (MD) trajectories with high accuracy and efficiency. Using only DFT-derived mean-field eigenvalues and exchange-correlation…

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…

This paper presents a new and efficient numerical algorithm for the biharmonic equation by using weak Galerkin (WG) finite element methods. The WG finite element scheme is based on a variational form of the biharmonic equation that is…

We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…

Advanced ab initio materials simulations face growing challenges as increasing systems and phenomena complexity requires higher accuracy, driving up computational demands. Quantum many-body GW methods are state-of-the-art for treating…

The Gromov-Wasserstein (GW) distance has gained increasing interest in the machine learning community in recent years, as it allows for the comparison of measures in different metric spaces. To overcome the limitations imposed by the equal…

A novel approach for GW-based calculations of quasiparticle properties for finite systems is presented, in which the screened interaction is obtained directly from a linear response calculation of the density-density correlation function.…

We derive a general form of eigenvalue self-consistency for $GW_{0}$ in the time domain and use it to obtain a simplified postprocessing eigenvalue self-consistency, which we label $\bar{\Delta}GW_{0}$. The method costs the same as a…

During oscillations of cosmology inflation around the minimum of a cuspy potential after inflation, the existence of extra high frequency gravitational waves (HFGWs) (GHz) has been proven effectively recently. Based on the electromagnetic…

We present the implementation of an anomaly-detection algorithm based on a deep convolutional autoencoder for the search for gravitational waves (GWs) in time-frequency spectrograms. Our method targets short-duration ($\lesssim…

We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…

We expand on a recently introduced alternate framework for $GW$ simulation of charged excitations [Scott et. al., J. Chem. Phys., 158, 124102 (2023)], based around the conservation of directly computed spectral moments of the GW…

Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…