Active-space coupled-cluster study of electronic states of Be3.

The active-space coupled-cluster (CC) and equation-of-motion (EOM) CC methods with all single and double excitations with triple excitations defined via active orbitals (CCSDt, EOMCCSDt), as implemented with TENSOR CONTRACTION ENGINE, are applied to the challenging Be3 system, which is characterized by a large number of low-lying excited states dominated by two-electron transitions and significant high-order correlation effects in the ground electronic state. It is demonstrated that the CCSDt and EOMCCSDt methods provide an excellent description of complicated electronic quasidegeneracies present in the Be3 cluster. Different strategies for defining triple excitations within the CCSDtEOMCCSDt approach are discussed.

Ab-initio coupled-cluster study of 16O.

We report converged results for the ground and excited states and matter density of 16O using realistic two-body nucleon-nucleon interactions and coupled-cluster methods and algorithms developed in quantum chemistry. Most of the binding is obtained with the coupled-cluster singles and doubles approach. Additional binding due to three-body clusters (triples) is minimal.

Implementation of the locally renormalized CCSD(T) approaches for arbitrary reference function.

Several new variants of the locally-renormalized coupled-cluster (CC) approaches that account for the effect of triples (LR-CCSD(T)) have been formulated and implemented for arbitrary reference states using the TENSOR CONTRACTION ENGINE functionality, enabling the automatic generation of an efficient parallel code. Deeply rooted in the recently derived numerator-denominator-connected (NDC) expansion for the ground-state energy [K. Kowalski and P.

Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules.

The general-purpose open-shell implementation of the completely renormalized equation-of-motion coupled-cluster approach with singles, doubles, and noniterative triples [CR-EOMCCSD(T)] is reported. Benchmark calculations for the low-lying doublet and quartet states of the CH radical show that the CR-EOMCCSD(T) method is capable of providing a highly accurate description of ground and excited states of open-shell molecules. This includes states with strong double excitation character, for which the conventional EOMCCSD approach fails.

An unprecedented copper(I,II)-octacyanotungstate(V) 2-D network: crystal structure and magnetism of [CuII(tren)]{CuI[W(V)(CN)8]} . 1.5H2O.

A novel two-dimensional cyanide-bridged polymer [CuII(tren)]{CuI[W(V)(CN)8]} . 1.5H2O (tren = tris(2-aminoethyl)amine) formed via the simultaneous in situ metal-ligand redox reaction of [Cu(tren)(OH2)]2+ and self-assembly with [W(V)(CN)8]3- consists of a {CuI[W(V)(CN)8]} square grid built of CuI centres of tetrahedral geometry coordinatively saturated by CN bridges and [W(V)(CN)8]3- capped by [CuII(tren)]2+ moieties; it exhibits ferromagnetic coupling J1 = +5.

Combined intercostal and diaphragm pacing to provide artificial ventilation in patients with tetraplegia.

Objective: To evaluate the usefulness of combined intercostal and diaphragm pacing to maintain independence from mechanical ventilation.

Design: A prospective trial.

Setting: Clinical research center at a large tertiary hospital.

Comparison of low-order multireference many-body perturbation theories.

Tests have been made to benchmark and assess the relative accuracies of low-order multireference perturbation theories as compared to coupled cluster (CC) and full configuration interaction (FCI) methods. Test calculations include the ground and some excited states of the Be, H(2), BeH(2), CH(2), and SiH(2) systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (H(v)) method is more accurate than other low-order multireference perturbation theories, although none of the perturbative methods is as accurate as the CC approximations.

Extensive generalization of renormalized coupled-cluster methods.

The recently developed completely renormalized (CR) coupled-cluster (CC) methods with singles, doubles, and noniterative triples or triples and quadruples [CR-CCSD(T) or CR-CCSD(TQ), respectively], which are based on the method of moments of CC equations (MMCC) [K. Kowalski and P. Piecuch, J.

Phrenic nerve pacing via intramuscular diaphragm electrodes in tetraplegic subjects.

Context: Diaphragm pacing in ventilator-dependent tetraplegic subjects is usually achieved by the placement of phrenic nerve electrodes via thoracotomy. However, this technique may be accomplished less invasively via laparoscopic placement of IM electrodes, at a lower cost and with less risk of injury to the phrenic nerve.

Objective: To assess the feasibility of laparascopic placement of IM diaphragm electrodes to achieve long-term ventilatory support in ventilator-dependent tetraplegic subjects.

Where does the planar-to-nonplanar turnover occur in small gold clusters?

Several levels of theory, including both Gaussian-based and plane wave density functional theory (DFT), second-order perturbation theory (MP2), and coupled cluster methods (CCSD(T)), are employed to study Au6 and Au8 clusters. All methods predict that the lowest energy isomer of Au6 is planar. For Au8, both DFT methods predict that the two lowest isomers are planar.

Nonlinear Faraday rotation for optical limitation.

The possible use of the nonlinear Faraday effect for optical limitation of the laser power is investigated in a resonant Faraday medium placed between two crossed polarizers. The results are comparable with those obtained at strong magnetic fields as a result of the linear Faraday effect. Advantages of the method are the narrow bandwidth and the wide field of view.

New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states.

The single-reference ab initio methods for high accuracy calculations of potential energy surfaces (PESs) of excited electronic states, termed the completely renormalized equation-of-motion coupled-cluster approaches with singles, doubles, and noniterative triples [CR-EOMCCSD(T)], are developed. In the CR-EOMCCSD(T) methods, which are based on the formalism of the method of moments of coupled-cluster equations, the suitably designed corrections due to triple excitations are added, in a state-selective manner, to the excited-state energies obtained in the standard equation-of-motion coupled-cluster calculations with singles and doubles (EOMCCSD). It is demonstrated that the CR-EOMCCSD(T) approaches, which can be regarded as the excited-state analogs of the ground-state CR-CCSD(T) theory, provide a highly accurate description of excited states dominated by double excitations, excited states displaying a manifestly multireference character, and PESs of excited states along bond breaking coordinates with the ease of the ground-state CCSD(T) or CR-CCSD(T) calculations.

Growing future leaders: developing perinatal managers from within.

Internal leadership development is a pressing issue in nursing because of the powerful influence of unit-level leaders/managers on staff nurse retention, the excessive costs of replacing this level of leadership as well as the costs of replacing staff, and the difficulty of finding strong candidates for both staff and leadership positions. This article offers a process of leadership development for frontline managers to be conducted within the facility. Models from the business community are helpful in constructing possibilities for internal development programs in nursing.

Gas exchange during separate diaphragm and intercostal muscle breathing.

In patients with diaphragm paralysis, ventilation to the basal lung zones is reduced, whereas in patients with paralysis of the rib cage muscles, ventilation to the upper lung zones in reduced. Inspiration produced by either rib cage muscle or diaphragm contraction alone, therefore, may result in mismatching of ventilation and perfusion and in gas-exchange impairment. To test this hypothesis, we assessed gas exchange in 11 anesthetized dogs during ventilation produced by either diaphragm or intercostal muscle contraction alone.

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 4He and 16O 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.

Evolution of 3D structures in a phase-separating polymer blend film confined by symmetric flat walls.

The recently extended imaging mode of dynamic Secondary Ion Mass Spectroscopy as well as its depth profiling variant were used to study three-dimensional structures in a phase-separating polymer blend film. Formation of layered morphology and its further reorganisation into columns were observed in a system confined by symmetric flat surfaces. The integral-geometry-based morphological image analysis provided a quantitative description of the evolution of the phase morphology.

A two-part mixture model for longitudinal adverse event severity data.

We fit a mixed effects logistic regression model to longitudinal adverse event (AE) severity data (four-point ordered categorical response) to describe the dose-AE severity response for an investigational drug. The distribution of the predicted interindividual random effects (Bayes predictions) was extremely bimodal. This extreme bimodality indicated that biased parameter estimates and poor predictive performance were likely.