Related papers: Approximate Green's Function Coupled Cluster Metho…
The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which…
Current computational methods for exon-intron structure prediction from a cluster of transcript (EST, mRNA) data do not exhibit the time and space efficiency necessary to process large clusters of over than 20,000 ESTs and genes longer than…
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…
High-throughput spectrometers are capable of producing data sets containing thousands of spectra for a single biological sample. These data sets contain a substantial amount of redundancy from peptides that may get selected multiple times…
We present an explicitly correlated formalism for the second-order single-particle Green's function method (GF2-F12) that does not assume the popular diagonal approximation, and describes the energy dependence of the explicitly correlated…
We present a self-consistent approach for computing the correlated quasiparticle spectrum of charged excitations in iterative $\mathcal{O}[N^5]$ computational time. This is based on the auxiliary second-order Green's function approach [O.…
Source localization by matched-field processing (MFP) generally involves solving a number of computationally intensive partial differential equations. This paper introduces a technique that mitigates this computational workload by…
The Fast Multipole Method (FMM) is an efficient numerical algorithm for computation of long-ranged forces in $N$-body problems within gravitational and electrostatic fields. This method utilizes multipole expansions of the Green's function…
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 present an algorithm to compute Green's functions on quantum computers for interacting electron systems, which is a challenging task on conventional computers. It uses a continued fraction representation based on the Lanczos method,…
We present a comprehensive study for common second order PDE's in two dimensional disk-like systems and show how their solution can be approximated by finding the Green function of an effective one dimensional system. After elaborating on…
We propose an approach to build `full-frequency' quasiparticle spectra from conservation of a set of static expectation values. These expectation values define the moments of the spectral distribution, resulting in an efficient and…
The predictions of the geometric collective model (GCM) for different sets of Hamiltonian parameter values are related by analytic scaling relations. For the quartic truncated form of the GCM -- which describes harmonic oscillator, rotor,…
Standard Gaussian Process (GP) regression, a powerful machine learning tool, is computationally expensive when it is applied to large datasets, and potentially inaccurate when data points are sparsely distributed in a high-dimensional…
The prediction of the effective elastic properties of polymer bonded explosives using direct numerical simulations is computationally expensive because of the high volume fraction of particles in these particulate composites ($\sim$0.90)…
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…
Problems involving disordered systems are usually analyzed for systems with random disorder. However, there are many systems in which the main disorder involves clusters with correlated differences between their properties and those of the…
Real-time nonequilibrium Green functions (NEGF) have been very successful to simulate the dynamics of correlated many-particle systems far from equilibrium. However, NEGF simulations are computationally expensive since the effort scales…
This paper studies a factor modeling-based approach for clustering high-dimensional data generated from a mixture of strongly correlated variables. Statistical modeling with correlated structures pervades modern applications in economics,…