Related papers: Approximate Green's Function Coupled Cluster Metho…
The Green's function method is recognized to be a very powerful tool for modelling quantum transport in nanoscale electronic devices. As atomistic calculations are generally expensive, numerical methods and related algorithms have been…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
In this paper, we build on the work of [T. Hughes, G. Sangalli, VARIATIONAL MULTISCALE ANALYSIS: THE FINE-SCALE GREENS' FUNCTION, PROJECTION, OPTIMIZATION, LOCALIZATION, AND STABILIZED METHODS, SIAM Journal of Numerical Analysis, 45(2),…
The popular, stable, robust and computationally inexpensive cubic spline interpolation algorithm is adopted and used for finite temperature Green's function calculations of realistic systems. We demonstrate that with appropriate…
A parallel implementation of an eigensolver designed for electronic structure calculations is presented. The method is applicable to computational tasks that solve a sequence of eigenvalue problems where the solution for a particular…
We discuss an integral equation approach that enables fast computation of the response of nonlinear multi-degree-of-freedom mechanical systems under periodic and quasi-periodic external excitation. The kernel of this integral equation is a…
Self-consistent approaches to superfluid many-fermion systems in 3-dimensions (and subsequent time-dependent approaches) require a large number of diagonalizations of very large dimension hermitian matrices, which results in enormous…
We present a real-time second-order Green's function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of $O(N_{\rm e}^3$), where $N_{\rm e}$ is the number of electrons. The cubic scaling…
This article presents a new high-order accurate algorithm for finding a particular solution to a linear, constant-coefficient partial differential equation (PDE) by means of a convolution of the volumetric source function with the Green's…
Creating low dimensional representations of a high dimensional data set is an important component in many machine learning applications. How to cluster data using their low dimensional embedded space is still a challenging problem in…
Currently, density-based clustering algorithms are widely applied because they can detect clusters with arbitrary shapes. However, they perform poorly in measuring global density, determining reasonable cluster centers or structures,…
The cumulant expansion of the Green's function is a computationally efficient beyond-$GW$ approach renowned for its significant enhancement of satellite features in materials. In contrast to the ubiquitous $GW$ approximation of many-body…
Complex computer codes are often too time expensive to be directly used to perform uncertainty, sensitivity, optimization and robustness analyses. A widely accepted method to circumvent this problem consists in replacing cpu-time expensive…
This paper introduces a fast algorithm, applicable throughout the electromagnetic spectrum, for the numerical solution of problems of scattering by periodic surfaces in two-dimensional space. The proposed algorithm remains highly accurate…
Signal unmixing analysis decomposes data into basic patterns and is widely applied in chemical and biological research. Multivariate curve resolution (MCR), a branch of signal unmixing, separates mixed signals into components (base…
This paper presents a novel {\em Interpolated Factored Green Function} method (IFGF) for the accelerated evaluation of the integral operators in scattering theory and other areas. Like existing acceleration methods in these fields, the IFGF…
The modular composite representation (MCR) is a computing model that represents information with high-dimensional integer vectors using modular arithmetic. Originally proposed as a generalization of the binary spatter code model, it aims to…
This paper presents performance results comparing MPI-based implementations of the popular Conjugate Gradient (CG) method and several of its communication hiding (or 'pipelined') variants. Pipelined CG methods are designed to efficiently…
In this paper, we present a numerical algorithm for the accurate and efficient computation of the convolution of the frequency domain layered media Green's function with a given density function. Instead of compressing the convolution…
Parameters of differential equations are essential to characterize intrinsic behaviors of dynamic systems. Numerous methods for estimating parameters in dynamic systems are computationally and/or statistically inadequate, especially for…