Related papers: Simple eigenvalue-self-consistent $\bar{\Delta}GW_…
We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj is numerically stable and accurate…
Common G$_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…
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…
We introduce a systematic hierarchy of one-body Green's function methods derived from the $GW$ approximation, constructed by progressively reducing the dynamical content of the self-energy. Starting from the fully dynamical Dyson…
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…
The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the $GW$ approximation if the exact dynamically screened Coulomb interaction, $W$, were used, causing each electron…
Gravitational wave (GW) detection is now commonplace and as the sensitivity of the global network of GW detectors improves, we will observe $\mathcal{O}(100)$s of transient GW events per year. The current methods used to estimate their…
In this paper, we construct the wavelet eigenvalue regression methodology in high dimensions. We assume that possibly non-Gaussian, finite-variance $p$-variate measurements are made of a low-dimensional $r$-variate ($r \ll p$) fractional…
The formulation of vertex corrections beyond the $GW$ approximation within the framework of perturbation theory is a subtle and challenging task, which accounts for the wide variety of schemes proposed over the years. Exact self-energies…
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…
In this paper, utilizing recent theoretical results in high dimensional statistical modeling, we propose a model-free yet computationally simple approach to estimate the partially linear model $Y=X\beta+g(Z)+\varepsilon$. Motivated by the…
In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…
Self-consistent computations of the potential profile in complex semiconductor heterostructures can be successfully applied for comprehensive simulation of the gain and the absorption spectra, for the analysis of the capture, escape,…
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)…
Nowadays, more and more datasets are stored in a distributed way for the sake of memory storage or data privacy. The generalized eigenvalue problem (GEP) plays a vital role in a large family of high-dimensional statistical models. However,…
The paper proposes a method to obtain the optimal basis set for solving the self consistent field (SCF) equations for large atomic systems in order to calculate the energy barriers in tunneling structures, with higher accuracy and speed.…
Hedin's scheme is solved with the inclusion of the vertex function ($GW\Gamma$) for a set of small molecules. The computational scheme allows for the consistent inclusion of the vertex both at the polarizability level and in the…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…
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…
Finding the maximum eigenvalue of a symmetric tensor is an important topic in tensor computation and numerical multilinear algebra. This paper is devoted to a semi-definite program algorithm for computing the maximum $H$-eigenvalue of a…