相关论文: Exploring Coupled Cluster Green's function as a me…

The ghost Gutzwiller ansatz (gGut) embedding technique was shown to achieve comparable accuracy to the gold standard dynamical mean-field theory method in simulating real material properties, yet at a much lower computational cost. Despite…

Site-occupation embedding theory (SOET) is an in-principle-exact multi-determinantal extension of density-functional theory for model Hamiltonians. Various extensions of recent developments in SOET [Senjean et al., Phys. Rev. B 97, 235105…

We propose a matrix-free finite element (FE) homogenization scheme that is considerably more efficient than generic FE implementations. The efficiency of our scheme follows from a preconditioned well-scaled reformulation allowing for the…

Graph Spectral Clustering methods (GSC) allow representing clusters of diverse shapes, densities, etc. However, the results of such algorithms, when applied e.g. to text documents, are hard to explain to the user, especially due to…

Fairness of decision-making algorithms is an increasingly important issue. In this paper, we focus on spectral clustering with group fairness constraints, where every demographic group is represented in each cluster proportionally as in the…

First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT…

With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW approximation with those from an extended GWGamma scheme that includes a nontrivial vertex function…

Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…

We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG)…

This paper presents a windowed Green function (WGF) method for the numerical solution of problems of elastic scattering by "locally-rough surfaces" (i.e., local perturbations of a half space), under either Dirichlet or Neumann boundary…

An efficient surface integral equation-based method is proposed for the analysis of electromagnetic scattering from multilayered media containing complex periodic inclusions. The proposed method defines equivalent currents at the interfaces…

Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses results…

A few self-consistent schemes to solve the Hedin equations are presented. They include vertex corrections of different complexity. Commonly used quasiparticle approximation for the Green function and static approximation for the screened…

We present important use cases and limitations when considering results obtained from Cluster Perturbation Theory (CPT). CPT combines the solutions of small individual clusters of an infinite lattice system with the Bloch theory of…

Simulating complex processes in fractured media requires some type of model reduction. Well-known approaches include multi-continuum techniques, which have been commonly used in approximating subgrid effects for flow and transport in…

Density matrix embedding theory (Phys. Rev. Lett. 109, 186404 (2012)) and density embedding theory ((Phys. Rev. B 89, 035140 (2014)) have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work,…

Considering the interband correlation, we present a generalized multiple-scattering approach of Green's function to investigate the effects of electron-impurity scattering on the density of states in silicene. The reduction of energy gaps…

In this paper, we present an efficient and stable method to determine the one-particle Green's function in the hybridization-expansion continuous-time (CT-HYB) quantum Monte Carlo method, within the framework of the dynamical mean-field…

Scattering by a single impurity introduced in a strongly correlated electronic system is studied by exact diagonalization of small clusters. It is shown that an inert site which is spinless and unable to accomodate holes can give rise to…

The three key elements of a quantum simulation are state preparation, time evolution, and measurement. While the complexity scaling of time evolution and measurements are well known, many state preparation methods are strongly…