Related papers: Efficient Full-frequency GW Calculations using a L…
We describe an implementation of Hedin's GW approximation for molecules and clusters, the complexity of which scales as O(N^3) with the number of atoms. Our method is guided by two strategies: i) to respect the locality of the underlying…
During the course of the last decade, traveling wave accelerating structures for a future Linear Collider have been the object of intense R&D efforts. An important problem is the efficient computation of the long range wakefield with the…
Common G$_0$W$_0$ implementations rely on numerical or analytical frequency integration to determine the G$_0$W$_0$ self-energy, which results in a variety of practical complications. Recently, we demonstrated an exact connection between…
Two numerical algorithms for the computation of eigenvalues of Dirac operators in lattice gauge theories are described: one is an accelerated conjugate gradient method, the other one a standard Lanczos method. Results obtained by Cullum's…
Two state-of-the-art computational approaches: quantum Monte Carlo (QMC), based on accurate total energies, and GW with exciton effects (GW-BSE), based on perturbation theory are employed to calculate ionization potentials, electron…
We present a new kind self-consistent GW approximation (scGW) based on the all-electron, full-potential LMTO method. By iterating the eigenfunctions of the GW Hamiltonian, self-consistency in both the charge density and the quasiparticle…
We provide an in-depth examination of the $GW$ approximation of Green's function many-body perturbation theory by detailing both its theoretical and practical aspects in the realm of quantum chemistry. First, the quasiparticle context is…
The waveform of a compact binary coalescence is predicted by general relativity. It is therefore possible to directly constrain the response of a gravitational-wave (GW) detector by analyzing a signal's observed amplitude and phase…
We forecast high-frequency gravitational wave (GW) from preheating hosting gravitational dark matter (GDM) as the indirect probe of such GDM. We use proper lattice simulations to handle resonance, and to solve GW equation of motion with the…
We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained from a Density Functional Theory (DFT)…
We present an efficient method for extracting energy levels from lattice QCD correlation functions by computing the eigenvalues of the transfer matrix associated with the lattice QCD Hamiltonian. While mathematically and numerically…
We propose efficient algorithms with logarithmic step complexities for the generation of entangled $GHZ_N$ and $W_N$ states useful for quantum networks, and we demonstrate an implementation on the IBM quantum computer up to $N=16$. Improved…
Using the recently developed version of the GW method employing the one-site approximation and self-consistent quasiparticle basis set we calculated the electronic structure of 3d and 4d transition metals at experimental atomic volumes. The…
The $GW$ approximation is considered to be the simplest approximation with Hedin's formulation of many-body perturbation theory. It is expected that some of the deficiencies of the $GW$ approximation can be overcome by adding the so-called…
An alternative, the VW transformation, is proposed to replace the Wilson GF method for calculating molecular vibration frequencies and normal modes. The VW transformation yields precisely the same eigenmodes and and eigenfrequencies that…
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…
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…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…