Related papers: Complex time, shredded propagator method for large…

The generator coordinate (GC) method is a variational approach to the quantum many-body problem in which interacting many-body wave functions are constructed as superpositions of (generally nonorthogonal) eigenstates of auxiliary…

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…

The Gibbons-Werner (GW) method provides a geometric framework for calculating the deflection angle of particles in curved spacetimes, and numerous extensions based on the original version have been developed in recent years to expand its…

Gaussian process (GP) models provide a powerful tool for prediction but are computationally prohibitive using large data sets. In such scenarios, one has to resort to approximate methods. We derive an approximation based on a composite…

The GW approximation has been widely accepted as an ab initio tool for calculating defect levels with many-electron effect included. However, the GW simulation cost increases dramatically with the system size, and, unfortunately, large…

We review our calculation method, Gaussian expansion method (GEM), and its applications to various few-body (3- to 5-body) systems such as 1) few-nucleon systems, 2) few-body structure of hypernuclei, 3) clustering structure of light nuclei…

For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…

The Gromov-Wasserstein (GW) distances define a family of metrics, based on ideas from optimal transport, which enable comparisons between probability measures defined on distinct metric spaces. They are particularly useful in areas such as…

We study the Wigner kernel and the Gabor matrix associated with the propagators of a broad class of linear evolution equations, including the complex heat, wave, and Hermite equations. Within the framework of time-frequency analysis, we…

We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against…

Simulation of quantum systems promises to deliver physical and chemical predictions for the frontiers of technology. Unfortunately, the exact representation of these systems is plagued by the exponential growth of dimension with the number…

A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…

We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…

A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…

We present algorithmic and implementation details for the fully self-consistent finite-temperature $GW$ method in Gaussian Bloch orbitals for solids. Our implementation is based on the finite-temperature Green's function formalism in which…

We present a new exact algorithm for estimating all elements of the quark propagator. The advantage of the method is that the exact all-to-all propagator is reproduced in a large but finite number of inversions. The efficacy of the…

Complex computer codes are often too time expensive to be directly used to perform uncertainty propagation studies, global sensitivity analysis or to solve optimization problems. A well known and widely used method to circumvent this…

A novel self-consistent implementation of Hedin's GW perturbation theory is introduced. This finite-temperature method uses Hartree-Fock wave functions to represent Green's function. GW equations are solved with full potential linear…

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…

Starting with Hedins equations, simple expressions for the irreducible self-energy are derived. The derivation with vertex effects included in the self-energy results in a number of terms beyond GW such as second-order screened exchange…