Related papers: Convergence of all-order many-body methods: couple…
Relativistic coupled-cluster(RCC) theory has been employed to calculate the life time of the $6 ^2P_{3/2}$ state of single ionized lead($^{207}Pb$) to an accurac y of 3% and compared with the corresponding value obtained using second order…
Characterizing the electronic structure of the iron--sulfur clusters in nitrogenase is necessary to understand their role in the nitrogen fixation process. One challenging task is to determine the protonation state of the intermediates in…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…
A simple ``brute-force'' parallelisation procedure for the computational implementation of high-order coupled cluster method (CCM) calculations is presented here. This approach is investigated and illustrated by an application of high-order…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Detailed structure calculations in $^{\: 12}_{\Xi^-}$Be, $^{\: 5}_{\Xi^-}$H, $^{\: 9}_{\Xi^-}$Li, $^{\: 7}_{\Xi^-}$H and $^{\:10}_{\Xi^-}$Li are performed within the framework of the microscopic two-, three- and four-body cluster models…
We review the recent progress made in the computation of electromagnetic response functions in light and medium-mass nuclei using coupled-cluster theory. We show how a many-body formulation of the Lorentz integral transform method allows to…
We present numerically exact energy estimates for two-dimensional electrons in a parabolic confinement. By application of an extension of the recently introduced many-body diffusion algorithm, the ground-state energies are simulated very…
Four light-mass nuclei are considered by an effective two-body clusterisation method; $^6$Li as $^2$H$+^4$He, $^7$Li as $^3$H$+^4$He, $^7$Be as $^3$He$+^4$He, and $^8$Be as $^4$He$+^4$He. The low-energy spectrum of each is determined from…
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…
In this article, we present new results of high-order coupled cluster method (CCM) calculations, based on a N\'eel model state with spins aligned in the $z$-direction, for both the ground- and excited-state properties of the spin-half {\it…
A microscopic description of nuclei is important to understand the nuclear shell-model from fundamental principles. This is difficult to achieve for more than the lightest nuclei without an effective approximation scheme. The purpose of…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
In the past decade, coupled-cluster theory has seen a renaissance in nuclear physics, with computations of neutron-rich and medium-mass nuclei. The method is efficient for nuclei with product-state references, and it describes many aspects…
Planned optical spectroscopy experiments in lawrencium (Lr, Z = 103) require accurate theoretical predictions of the location of spectral lines in order to narrow the experimental search window. We present ab initio calculations of the…
Recent progress in the numerical solution of the nuclear many-body problem and in the development of nuclear Hamiltonians rooted in Quantum Chromodynamics, has opened the door to first-principle computations of nuclear reactions. In this…
We introduce a novel many body method which combines two powerful many body techniques, viz., quantum Monte Carlo and coupled cluster theory. Coupled cluster wave functions are introduced as importance functions in a Monte Carlo method…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
In recent years many-body perturbation theory encountered a renaissance in the field of ab initio nuclear structure theory. In various applications it was shown that perturbation theory, including novel flavors of it, constitutes a useful…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…