Related papers: Exploring Coupled Cluster Green's function as a me…
The purpose of our research is to study the nuclear spin lattice relaxation rate of impure d-wave superconductors. We use the Green function method to derive the approximation equation of density of states including the impurity scattering…
We study the formation of subgap impurity states in strongly correlated Mott insulators. We use a composite operator method that gives us access to both the bulk Green's function, as well as to the real-space Green's function in the…
The Helmholtz equation with variable wavenumbers is challenging to solve numerically due to the pollution effect, which often results in a huge ill-conditioned linear system. In this paper, we present a high-order wavelet Galerkin method to…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
A variety of problems in acoustic and electromagnetic scattering require the evaluation of impedance or layered media Green's functions. Given a point source located in an unbounded half-space or an infinitely extended layer, Sommerfeld and…
Free energy landscapes provide insights into conformational ensembles of biomolecules. In order to analyze these landscapes and elucidate mechanisms underlying conformational changes, there is a need to extract metastable states with…
In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate chemical properties of the used method, such as energy size extensivity and the…
The Green's function Monte Carlo (GFMC) method provides accurate solutions to the nuclear many-body problem and predicts properties of light nuclei starting from realistic two- and three-body interactions. Controlling the GFMC fermion-sign…
At very high energies or small values of Bjorken x, the density of partons, per unit transverse area, in hadronic wavefunctions becomes very large leading to a saturation of partonic distributions. When the scale corresponding to the…
We study the dynamics of a non-magnetic impurity interacting with the surface states of a 3D and 2D topological insulator. Employing the linked cluster technique we develop a formalism for obtaining the Greens function of the mobile…
Due to non-linear structure, iterative Green's function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function methods, a detailed and careful analysis of such molecular…
Quantum computation represents a revolutionary approach for solving problems in quantum chemistry. However, due to the limited quantum resources in the current noisy intermediate-scale quantum (NISQ) devices, quantum algorithms for large…
Site-occupation embedding theory (SOET) [B. Senjean et al., Phys. Rev. B 97, 235105 (2018)] is an in-principle exact embedding method combining wavefunction theory and density functional theory that gave promising results when applied to…
In this paper, our aim is to present (1) an embedded fracture model (EFM) for coupled flow and mechanics problem based on the dual continuum approach on the fine grid and (2) an upscaled model for the resulting fine grid equations. The…
LLM pre-training efficacy increasingly depends on data composition rather than sheer volume. Yet, optimal mixing is hindered by categorization flaws: human taxonomies suffer from ontological misalignment, and Euclidean clustering fails to…
Ab initio calculations for the giant magnetoresistance (GMR) in Co/Cu, Fe/Cr, and Fe/Au multilayers are presented. The electronic structure of the multilayers and the scattering potentials of point defects therein are calculated…
We study the properties of spin-less non-interacting fermions trapped in a confining potential in one dimension but in the presence of one or more impurities which are modelled by delta function potentials. We use a method based on the…
Perturbation theory using self-consistent Green's functions is one of the most widely used approaches to study many-body effects in condensed matter. On the basis of general considerations and by performing analytical calculations for the…
This paper develops a finite-difference analogue of the boundary integral/element method for the numerical solution of two-dimensional exterior scattering from scatterers of arbitrary shapes. The discrete fundamental solution, known as the…