相关论文: Multiple solutions of CCD equations for PPP model …
We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…
An integral equation-based numerical method for scattering from multi-dielectric cylinders is presented. Electromagnetic fields are represented via layer potentials in terms of surface densities with physical interpretations. The existence…
A general form of multi-channel Bethe-Salpeter equation is considered. In contradistinction to the hitherto applied approaches, our coupled system of equations leads to the simultaneous solutions for all relativistic four-point Green…
The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…
This paper presents a multi-temporal formulation for simulating elastoplastic solids under cyclic loading. We leverage the proper generalized decomposition (PGD) to decompose the displacements into multiple time scales, separating the…
A new method for calculating the symmetry-projected energy of coupled-cluster singles and doubles (CCSD) wave function through the Monte Carlo method is proposed. We present benchmark calculations in considering the three-level Lipkin model…
Multilinear systems of equations arise in various applications, such as numerical partial differential equations, data mining, and tensor complementarity problems. In this paper, we propose a homotopy method for finding the unique positive…
"Addition-by-subtraction" coupled cluster (CC) approaches provide a promising approach to treating the difficult strong correlation problem by simplifying the standard CC equations. In a separate vein, linearized CC methods have drawn…
The numerical complex coupled-mode method used in a metal thin-film optic element is applied to a planar multilayer optical waveguide. All modes are required to satisfy Helmholtz Vectorial equation in an optical waveguide including bound…
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)$_{\overline{\text{F12}}}$) for high-spin states of open-shell species. The approach is…
We formulate a parity-mixed coupled-cluster (PM-CC) approach for high-precision calculations of parity non-conserving amplitudes in mono-valent atoms. Compared to the conventional formalism which uses parity-proper (PP) one-electron…
To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e1517}], we have modeled more than 100…
Controlling the coherent optical response of inhomogeneous ensembles is a key challenge in advancing light-matter interaction engineering. We present a comparative study of two spectral tailoring approaches using two-dimensional coherent…
In the first part of planned series of papers the formal general solutions to selection of 80 examples of different types of second order nonlinear PDEs in two independent variables with constant parameters are given. The main goal here is…
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…
We provide two methods for computation of continuum backstepping kernels that arise in control of continua (ensembles) of linear hyperbolic PDEs and which can approximate backstepping kernels arising in control of a large-scale, PDE system…
We present relativistic coupled-cluster (CC) calculations of energies, magnetic-dipole hyperfine constants, and electric-dipole transition amplitudes for low-lying states of atomic boron. The trivalent boron atom is computationally treated…
We present a version of the conditional symmetry method in order to obtain multiple wave solutions expressed in terms of Riemann invariants. We construct an abelian distribution of vector fields which are symmetries of the original system…
Numerical solution of the Poisson equation in metallic enclosures, open at one or more ends, is important in many practical situations such as High Power Microwave (HPM) or photo-cathode devices. It requires imposition of a suitable…
By using the coupled cluster method (CCM) and the numerical exact diagonalization (ED) method, we investigated the properties of the one quasi-one-dimensional coupled spin triangles. The results of ED disclose that the system is in the…