Related papers: Complex coupled-cluster approach to an ab-initio d…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Ground-state properties of exotic even-even nuclei with extreme neutron-to-proton ratios are described in the framework of the self-consistent mean-field theory with pairing formulated in coordinate space. This theory properly accounts for…
We use non-perturbative linked-cluster expansions to determine the ground-state energy per site of the spin-one Heisenberg model on the kagome lattice. To this end, a parameter is introduced allowing to interpolate between a fully…
We propose a self-supervised cluster-based hierarchical reduced-order modelling methodology to model and analyse the complex dynamics arising from a sequence of bifurcations for a two-dimensional incompressible flow of the unforced fluidic…
We study quantum spin systems in the 1D, 2D square and 3D cubic lattices with nearest-neighbour XY exchange. We use the coupled-cluster method (CCM) to calculate the ground-state energy, the T=0 sublattice magnetisation and the excited…
We perform coupled-cluster calculations of ground- and dipole excited-state properties of the 8He halo nucleus with nucleon-nucleon and three-nucleon interactions from chiral effective field theory, both with and without explicit delta…
We describe further details of the Stochastic Coupled Cluster method and a diagnostic of such calculations, the shoulder height, akin to the plateau found in Full Configuration Interaction Quantum Monte Carlo. We describe an initiator…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
We present the results of Gaussian-based ground-state and excited-state equation-of-motion coupled-cluster theory with single and double excitations for three-dimensional solids. We focus on diamond and silicon, which are paradigmatic…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
With both three-nucleon force and continuum coupling included, we have developed a self-consistent {\it ab initio} Gamow shell model within the Gamow Hartree-Fock (GHF) basis obtained by the realistic interaction itself. With the chiral…
The possible bound state of the $c\bar{c}+n+^{10}$Be system, representing a hypothetical charmonium-nucleus configuration, is investigated. The analysis is conducted within a three-cluster framework, in which the binary subsystems are…
The structures of the ground and excited states of 12Be were studied with antisymmetrized molecular dynamics. The ground state was found to be a state with a developed 2-alpha core with two neutrons occupying the intruder orbits. The energy…
We derive expressions for cluster overlap integrals or channel cluster form factors for ab initio no-core shell model (NCSM) wave functions. These are used to obtain the spectroscopic factors and can serve as a starting point for the…
The understanding of clustering aspects at the ground state of nuclei and in fast rotating ones within the framework of covariant density functional theory has been reviewed and reanalyzed. The appearance of many exotic nuclear shapes in…
The Gamow shell model has shown to efficiently describe weakly bound and unbound nuclear systems, as internucleon correlations and continuum coupling are both taken into account in this model. In the present work, we study neutron-dripline…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
This work presents the first continuum shell-model study of weakly bound neutron-rich nuclei involving multiconfiguration mixing. For the single-particle basis, the complex-energy Berggren ensemble representing the bound single-particle…
By using the method of hyperspherical functions within the appropriate for this method $K_{\min}$ approximation, the simple three-cluster model for description of the ground state and the continuous spectrum states of \6He is developed. It…