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

We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in…

This paper presents a novel mass-conservative mixed multiscale method for solving flow equations in heterogeneous porous media. The media properties (the permeability) contain multiple scales and high contrast. The proposed method solves…

Due to increasing air pollution, which is a consequence of the environmental effects of production in various industries, green supply chain management (GSCM) has attracted the attention of both scholars and practitioners. Green supplier…

A non-equilibrium Green's function method is applied to model high-field quantum transport and electron-phonon resonances in semiconductor superlattices. The field-dependent density of states for elastic (impurity) scattering is found…

A general semiclassical approach to quantum systems with system-bath interactions is developed. We study system decoherence in detail using a coherent state semiclassical wavepacket method which avoids singularity issues arising in the…

The second-order Green's function method (GF2) was shown recently to be an accurate self-consistent approach for electronic structure of correlated systems since the self-energy accounts for both the weak and some of the strong correlation.…

In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important…

The integral equation method is widely used in numerical simulations of 2D/3D acoustic and electromagnetic scattering problems, which needs a large number of values of the Green's functions. A significant topic is the scattering problems in…

In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…

In this paper, we develop the constraint energy minimization generalized multiscale finite element method (CEM-GMsFEM) in mixed formulation applied to parabolic equations with heterogeneous diffusion coefficients. The construction of the…

We compute exactly the low-energy single-electron Green's function, the impurity and electron self-energies, and the resistivity for the two-channel Anderson impurity model. These results are obtained by exploiting the boundary conformal…

We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to…

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…

Defects which appear in heterostructure junctions involving topological insulators are sources of gapless modes governing the low energy properties of the systems, as recently elucidated by Teo and Kane [Physical Review B82, 115120 (2010)].…

We consider adaptive finite element methods (AFEMs) with inexact algebraic solvers for second-order symmetric linear elliptic diffusion problems. Optimal complexity of AFEM, i.e., optimal convergence rates with respect to the overall…

We analyze behavior of correlated electrons described by Hubbard-like models at intermediate and strong coupling. We show that with increasing interaction a pole in a generic two-particle Green function is approached. The pole signals…

To improve the computational efficiencies of the real-space orbital-free density functional theory, this work develops a new single-grid solver by directly providing the closed-form solution to the inner iteration and using an improved…

A general treatment of ultracold two-body scattering in the presence of isotropic spin-orbit coupling (SOC) is presented. Owing to the mixing of different partial wave channels, scattering with SOC is in general a coupled multichannel…

In the variational cluster approximation (VCA) (or variational cluster perturbation theory), widely used to study the Hubbard model, a fundamental problem that renders variational solutions difficult in practice is its known lack of…

Dynamical quantum-cluster approaches, such as different cluster extensions of the dynamical mean-field theory (cluster DMFT) or the variational cluster approximation (VCA), combined with efficient cluster solvers, such as the quantum…