Related papers: Approximate Green's Function Coupled Cluster Metho…
The Green's function method has applications in several fields in Physics, from classical differential equations to quantum many-body problems. In the quantum context, Green's functions are correlation functions, from which it is possible…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
An end-to-end strategy for hybrid quantum-classical computations of Green's functions in many-body systems is presented and applied to the pairing model. The scheme makes explicit use of the spectral representation of the Green's function,…
We consider a compression method for boundary element matrices arising in the context of the computation of electrostatic fields. Green cross approximation combines an analytic approximation of the kernel function based on Green's…
In this paper, we develop an iterative scheme to construct multiscale basis functions within the framework of the Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) for the mixed formulation. The…
We introduce a novel framework to approximate the aggregate frequency dynamics of coherent generators. By leveraging recent results on dynamics concentration of tightly connected networks, and frequency weighted balanced truncation, a…
We developed a fast numerical methodfor complex symmetric shifted linear systems, which is motivated by the quantum-mechanical (electronic-structure) theory in nanoscale materials. The method is named shifted Conjugate Orthogonal Conjugate…
Single-particle resonances are crucial for exotic nuclei near and beyond the drip lines. Since the majority of nuclei are deformed, the interplay between deformation and orbital structure near threshold becomes very important and can lead…
The dynamic behavior of jointed assemblies exhibiting friction nonlinearities features amplitude-dependent dissipation and stiffness. To develop numerical simulations for predictive and design purposes, macro-scale High Fidelity Models…
Here we review the many aspects and distinct phenomena associated to quantum dynamics on general graph structures. For so, we discuss such class of systems under the energy domain Green's function ($G$) framework. This approach is…
Free-particle Green's function plays a central role in the theoretical description of electron scattering and autoionization processes in quantum physics and chemistry. Recently, Gaussian basis set approaches have become increasingly…
The quantum behavior of charge carriers in semiconductor structures is often described in terms of the effective mass Schr\"{o}dinger equation, neglecting the rapid fluctuations of the wave function on the scale of the atomic lattice. For…
An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model whose thermodynamical properties can be computed from its grand canonical potential according to standard procedures. In general, there is no closed…
In this paper, a computationally efficient frequency-limited model reduction algorithm is presented for large-scale interconnected power systems. The algorithm generates a reduced order model which not only preserves the electromechanical…
Representing spectral densities, real-frequency, and real-time Green's functions of continuous systems by a small discrete set of complex poles is an ubiquitous problem in condensed matter physics, with applications ranging from quantum…
The Fast Multipole Method (FMM) obeys periodic boundary conditions "natively" if it uses a periodic Green function for computing the multipole expansion in the interaction zone of each FMM oct-tree node. One can define the "optimal" Green…
Accurately resolving many-body satellite features in molecular core-level spectra requires theoretical approaches that capture electron correlation both efficiently and systematically. The recently developed time-dependent double…
Linear models, such as force constant (FC) and cluster expansions, play a key role in physics and materials science. While they can in principle be parametrized using regression and feature selection approaches, the convergence behavior of…