Related papers: Testing self-energy embedding theory in combinatio…
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…
Entity alignment aims to use pre-aligned seed pairs to find other equivalent entities from different knowledge graphs (KGs) and is widely used in graph fusion-related fields. However, as the scale of KGs increases, manually annotating…
We solve the Dyson equation for atoms and diatomic molecules within the GW approximation, in order to elucidate the effects of self-consistency on the total energies and ionization potentials. We find GW to produce accurate energy…
We theoretically study the subband structure of single Si $\delta$-doped GaAs inserted in a quantum well and subject to an electric field applied along the growth direction. We use an efficient self-consistent procedure to solve…
Electron-phonon interactions are of great importance to a variety of physical phenomena, and their accurate description is an important goal for first-principles calculations. Isolated examples of materials and molecular systems have…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
We discuss the analytic and diagrammatic structure of ionization potential (IP) and electron affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal footing with the prevalent $GW$ approximation. The…
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…
We describe a recent implementation of the combined GW and dynamical mean field (DMFT) method "GW+DMFT" for the two-dimensional Hubbard model with on-site and nearest-neighbor repulsion. We clarify the relation of the GW+DMFT scheme to…
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…
An approach is presented which allows a self-consistent description of the fragmentation of single-particle strength for nucleons in finite nuclei employing the Greens function formalism. The self-energy to be considered in the Dyson…
Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular…
Soft-collinear effective theory (SCET) has become a standard tool to study the factorization of short- and long-distance effects in processes involving low-energetic (soft) particles and high-energetic/low-virtuality (collinear) modes. In…
In the \emph{graph matching} problem we observe two graphs $G,H$ and the goal is to find an assignment (or matching) between their vertices such that some measure of edge agreement is maximized. We assume in this work that the observed pair…
We apply a recently developed quasiparticle self-consistent $GW$ method (QSGW) to Gd, Er, EuN, GdN, ErAs, YbN and GdAs. We show that QSGW combines advantages separately found in conventional $GW$ and LDA+$U$ theory, in a simple and fully…
We discuss our work toward the construction of a light-shell effective theory (LSET), an effective field theory for describing the matter emerging from high-energy collisions and the accompanying radiation. We work in the highly simplified…
In the light of the mass gap between Standard Model (SM) states and possible new particles, effective field theories are a suitable approach. We take on the non-linear realization of the electroweak symmetry breaking: the electroweak…
While the well-established $GW$ approximation corresponds to a resummation of the direct ring diagrams and is particularly well suited for weakly-correlated systems, the $T$-matrix approximation does sum ladder diagrams up to infinity and…
Grounded Theory (GT), a sociological research method designed to study social phenomena, is increasingly being used to investigate the human and social aspects of software engineering (SE). However, being written by and for sociologists, GT…
Deep neural networks for machine comprehension typically utilizes only word or character embeddings without explicitly taking advantage of structured linguistic information such as constituency trees and dependency trees. In this paper, we…