Coupled cluster calculations of ground and excited states of nuclei

The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16 nuclei. A comparison of coupled cluster results with the results of the exact diagonalization of the Hamiltonian in the same model space shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei. The bulk of the correlation effects is obtained at the coupled cluster singles and doubles level. Triples, treated noniteratively, provide the virtually exact description

Nuclear Structure Calculations with Coupled Cluster Methods from Quantum Chemistry

We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in the same model space and other truncated shell-model calculations shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei, with much less computational effort than traditional large-scale shell-model approaches. Unless truncations are made, for nuclei like 16O, full-fledged shell-model calculations with four or more major shells are not possible. However, these and even larger systems can be studied with the coupled cluster methods due to the polynomial rather than factorial scaling inherent in standard shell-model studies. This makes the coupled cluster approaches, developed in quantum chemistry, viable methods for describing weakly bound systems of interest for future nuclear facilities.Comment: 10 pages, Elsevier latex style, Invited contribution to INPC04 proceedings, to appear in Nuclear Physics

Mesoscopic Fluctuations of the Pairing Gap

A description of mesoscopic fluctuations of the pairing gap in finite-sized quantum systems based on periodic orbit theory is presented. The size of the fluctuations are found to depend on quite general properties. We distinguish between systems where corresponding classical motion is regular or chaotic, and describe in detail fluctuations of the BCS gap as a function of the size of the system. The theory is applied to different mesoscopic systems: atomic nuclei, metallic grains, and ultracold fermionic gases. We also present a detailed description of pairing gap variation with particle number for nuclei based on a deformed cavity potential.Comment: Conference Proceeding of Mesoscopic Workshop WNMP0

Symmetry Breaking Study with Random Matrix Ensembles

A random matrix model to describe the coupling of $m$-fold symmetry is constructed. The particular threefold case is used to analyze data on eigenfrequencies of elastomechanical vibration of an anisotropic quartz block. It is suggested that such experimental/theoretical study may supply a powerful means to discern intrinsic symmetry of physical systems.Comment: 12 pages, 3 figures Contribution to the International Workshop on Nuclei and Mesoscopic Physics (WNM07), 20-22 October, Michigan Sate University, East Lansing, Michigan. To appear in a AIP Proceeding (Pawel Danielewicz, Editor

Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu+-promoted catalysis

We have evaluated the performance of 15 density functionals of diverse complexity on the geometry optimization and energetic evaluation of model reaction steps present in the proposed reaction mechanisms of Cu(I)-catalyzed indole synthesis and click chemistry of iodoalkynes and azides. The relative effect of the Cu(+) ligand on the relative strength of Cu(+)-alkyne interactions, and the strong preference for a π-bonding mode is captured by all functionals. The best energetic correlations with MP2 are obtained with PBE0, M06-L, and PBE1PW91, which also provide good quality geometries. Furthermore, PBE0 and PBE1PW91 afford the best agreement with the high-level CCSD(T) computations of the deprotonation energies of Cu(+)-coordinated eneamines, where MP2 strongly disagrees with CCSD(T) and the examined DFT functionals. PBE0 also emerged as the most suitable functional for the study of the energetics and geometries of Cu(+) hydrides, while at the same time correctly capturing the influence of the Cu(+) ligands on the metal reactivity.info:eu-repo/semantics/publishedVersio

Ab initio coupled-cluster and configuration interaction calculations for 16-O using V_UCOM

Using the ground-state energy of 16-O obtained with the realistic V_UCOM interaction as a test case, we present a comprehensive comparison of different configuration interaction (CI) and coupled-cluster (CC) methods, analyzing the intrinsic advantages and limitations of each of the approaches. In particular, we use the importance-truncated (IT) CI and no-core shell model (NCSM) schemes with up to 4-particle-4-hole (4p4h) excitations as well as the size extensive CC methods with a complete treatment of one- and two-body clusters (CCSD) and a non-iterative treatment of connected three-body clusters via the completely renormalized correction to the CCSD energy defining the CR-CC(2,3) approach. We discuss the impact of the center-of-mass contaminations, the choice of the single-particle basis, and size-extensivity on the resulting energies. When the IT-CI and IT-NCSM methods include the 4p4h excitations and when the CC calculations include the 1p1h, 2p2h, and 3p3h clusters, as in the CR-CC(2,3) approach, we observe an excellent agreement among the different methodologies. This shows that despite their individual limitations, the IT-CI, IT-NCSM, and CC methods can provide precise and consistent ab initio nuclear structure predictions. Furthermore, the IT-CI, IT-NCSM, and CC ground-state energy values obtained with 16-O are in good agreement with the experimental value, proving that the V_UCOM two-body interaction allows for a realistic description of binding energies for heavier nuclei and that all of the methods used in this study account for most of the relevant particle correlation effects.Comment: 20 pages, 4 figures, 1 table (v2: extended version in response to referees' comments

Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations

Quasi-variational coupled-cluster methods are applied to a selection of diatomic molecules. The potential energy curves, spectroscopic constants, and size consistency errors are calculated and compared to those obtained from both single- and multi-reference methods. The effects of connected triple excitations are introduced with either the standard perturbative (T) formulation, or in the renormalised form, and its symmetrised approximation. It is found that the renormalised ansatz is significantly superior to the standard formulation when describing bond breaking and that in most circumstances, the computationally simpler symmetrisation gives nearly identical results