Related papers: Approximate Green's Function Coupled Cluster Metho…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
We propose an iterative solution method for the 3D high-frequency Helmholtz equation that exploits a contour integral formulation of spectral projectors. In this framework, the solution in certain invariant subspaces is approximated by…
Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of $N$ scatterers. Wave-functions are expanded in a spherical-wave basis on…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
We present an accelerated and hardware parallelized integral-equation solver for the problem of acoustic scattering by a two-dimensional surface in three-dimensional space. The approach is based, in part, on the novel Interpolated Factored…
The paper focuses on Image Compression, explaining efficient approaches based on Frequent Pattern Mining(FPM). The proposed compression mechanism is based on clustering similar pixels in the image and thus using cluster identifiers in image…
I present a simplified model for the gluon Green's function governing high-energy QCD dynamics, in arbitrary space-time dimensions. The BFKL integral equation (either with or without running coupling) reduces to a second order differential…
Multiple scattering methods are widely used to reduce the computational complexity of acoustic or electromagnetic scattering problems when waves propagate through media containing many identical inclusions. Historically, this numerical…
The electromagnetic Green's function is a crucial ingredient for the theoretical study of modern photonic quantum devices, but is often difficult or even impossible to calculate directly. We present a numerically efficient framework for…
Many complex engineering systems can be represented in a topological form, such as graphs. This paper utilizes a machine learning technique called Geometric Deep Learning (GDL) to aid designers with challenging, graph-centric design…
In a recent series of scanning probe experiments, it became possible to visualize local electron flow in a two-dimensional electron gas. In this paper, a Green's function technique is presented that enables efficient calculation of the…
Functional principal component analysis has become the most important dimension reduction technique in functional data analysis. Based on B-spline approximation, functional principal components (FPCs) can be efficiently estimated by the…
Sub-wavelength arrays of quantum emitters offer an efficient free-space approach to coherent light-matter interfacing, using ultracold atoms or two-dimensional solid-state quantum materials. The combination of collectively suppressed…
We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is…
In this study, we address the challenge of obtaining a Green's function operator for linear partial differential equations (PDEs). The Green's function is well-sought after due to its ability to directly map inputs to solutions, bypassing…
A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the…
Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical…
We introduce a novel class of coupled cluster (CC) methods that leverage the seniority concept to enhance efficiency and accuracy in electronic structure calculations. While existing approaches, such as the pair coupled cluster doubles…
A block-correlated coupled cluster (BCCC) method based on the generalized valence bond (GVB) wave function (GVB-BCCC in short) is proposed and implemented at the ab initio level, which represents an attractive multireference electronic…
We consider the cumulant expansion of the PAM employing the hybridization as perturbation (Phys. Rev. B 50, 17933 (1994)), and we obtain formally exact one-electron Green's functions (GF). These GF contain effective cumulants that are as…