Related papers: Testing self-energy embedding theory in combinatio…
Embedding-based methods have attracted increasing attention in recent entity alignment (EA) studies. Although great promise they can offer, there are still several limitations. The most notable is that they identify the aligned entities…
We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as…
Diagrammatic perturbation theory is a powerful tool for the investigation of interacting many-body systems, the self-energy operator $\Sigma$ encoding all the variety of scattering processes. In the simplest scenario of correlated electrons…
Recent embedding-based methods have achieved great successes in exploiting entity alignment from knowledge graph (KG) embeddings of multiple modalities. In this paper, we study embedding-based entity alignment (EEA) from a perspective of…
The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Mean Field Theory (DMFT) is a successful approach that…
Self-consistent field theory (SCFT) is one of the useful methods to simulate phase separated structures of multi-component polymer systems. In this article, we propose an SCFT for semiflexible polymer melts, where the basic equations for…
This paper introduces a new Windowed Green Function (WGF) method for the numerical integral-equation solution of problems of electromagnetic scattering by obstacles in presence of dielectric or conducting half-planes. The WGF method, which…
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field…
Image classification technology and performance based on Deep Learning have already achieved high standards. Nevertheless, many efforts have conducted to improve the stability of classification via ensembling. However, the existing ensemble…
We introduce DMET, a new quantum embedding theory for predicting ground-state properties of infinite systems. Like dynamical mean-field theory (DMFT), DMET maps the the bulk interacting system to a simpler impurity model and is exact in the…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…
In this paper, we provide an energy efficient self- healing mechanism for Wireless Sensor Networks. The proposed solution is based on our probabilistic sentinel scheme. To reduce energy consumption while maintaining good connectivity…
We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Precise algorithms capable of providing controlled solutions in the presence of strong interactions are transforming the landscape of quantum many-body physics. Particularly exciting breakthroughs are enabling the computation of non-zero…
The second-order Green's function method (GF2) was shown recently to be an accurate self-consistent approach for electronic structure of correlated systems since the self-energy accounts for both the weak and some of the strong correlation.…
Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an accurate method, called an impurity solver, capable of…
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using…