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We present an investigation of the convergence behaviour of the local second-order Møller-Plesset perturbation theory (MP2) correlation energy toward the canonical result for three insulating crystals with either projected atomic orbitals (PAOs) or various orthonormal representations of the virtual orbital space. Echoing recent results for finite molecular systems, we find that significantly fewer PAOs than localised orthonormal virtual orbitals are required to reproduce the canonical correlation energy. We find no clear-cut correlation between conventional measures of orbital locality and the ability of the representation to span the excitation space of local domains. We show that the PAOs of the reference unit cell span parts of the excitation space that can only be reached with distant local orthonormal virtual orbitals.

We present a generalization of the divide–expand–consolidate (DEC) framework for local coupled-cluster calculations to periodic systems and test it at the second-order Møller–Plesset (MP2) level of theory. For simple model systems with periodicity in one, two, and three dimensions, comparisons with extrapolated molecular calculations and the local MP2 implementation in the Cryscor program show that the correlation energy errors of the extended DEC (X-DEC) algorithm can be controlled through a single parameter, the fragment optimization threshold. Two computational bottlenecks are identified: the size of the virtual orbital spaces and the number of pair fragments required to achieve a given accuracy of the correlation energy. For the latter, we propose an affordable algorithm based on cubic splines interpolation of a limited number of pair-fragment interaction energies to determine a pair cutoff distance in accordance with the specified fragment optimization threshold.

Molecular dynamics simulations (dissipative particle dynamics–DPD) were developed and used to quantify wall-normal migration of polymer chains in microchannel Poseuille flow. Crossflow migration due to viscous interaction with the walls results in lowered polymer concentration near the channel walls. A larger fraction of the total flow volume becomes depleted of polymer when the channel width h decreases into the submicron range, significantly reducing the effective viscosity. The effective viscosity was quantified in terms of channel width and Weissenberg number Wi, for 5% polymer volume fraction in water. Algebraic models for the depletion width δ(Wi, h) and effective viscosity μe(δ/h, Wi) were developed, based on the hydrodynamic theory of Ma and Graham and our simulation results. The depletion width model can be applied to longer polymer chains after a retuning of the polymer persistence length and the corresponding potential/thermal energy ratio. This is an [Original Manuscript] of an article published by Taylor & Francis in [Journal of Dispersion Science and Technology] on [20 Apr 2017], available at http://www.tandfonline.com/doi/full/10.1080/01932691.2017.1306784

Soybean meal (SBM) is a potential alternative for the replacement of fishmeal in aquafeeds. In Atlantic salmon, however, dietary SBM causes an inflammation of the distal intestine, known as SBM-induced enteritis. The objective of the present study is to verify whether different (geographically spread) commercial sources of SBM yield contrasting inflammatory responses. To do so, six SBM batches from different origins were included in the Atlantic salmon diets at the level of 20%. After 4 weeks of feeding, the distal intestine of the salmon was sampled and scored by a semi-quantitative scoring system, which assessed six separated parameters, characterizing the extent of enteritis. The overall mean score as well as the score of the separate parameters varied between the different commercial sources of SBM included in the diet. The variation in SBM caused different degrees of disparity in the score of the separate parameters. The parameter that was most affected by the variation in the source of SBM was the disappearance of supranuclear vacuoles in enterocytes. In contrast, the increase in goblet cells showed the smallest variation between the different SBM sources. This study shows that different commercial sources of SBM can result in differences in the severity of SBM-induced enteritis in Atlantic salmon

Background: The equation of state (EoS) of nucleonic matter is central for the understanding of bulk nuclear properties, the physics of neutron star crusts, and the energy release in supernova explosions. Because nuclear matter exhibits a finely tuned saturation point, its EoS also constrains nuclear interactions.Purpose: This work presents coupled-cluster calculations of infinite nucleonic matter using modern interactions from chiral effective field theory (EFT). It assesses the role of correlations beyond particle-particle and hole-hole ladders, and the role of three-nucleon forces (3NFs) in nuclear matter calculations with chiral interactions.Methods: This work employs the optimized nucleon-nucleon ($NN$) potential NNLO${}_{\mathrm{opt}}$ at next-to-next-to leading order, and presents coupled-cluster computations of the EoS for symmetric nuclear matter and neutron matter. The coupled-cluster method employs up to selected triples clusters and the single-particle space consists of a momentum-space lattice. We compare our results with benchmark calculations and control finite-size effects and shell oscillations via twist-averaged boundary conditions.Results: We provide several benchmarks to validate the formalism and show that our results exhibit a good convergence toward the thermodynamic limit. Our calculations agree well with recent coupled-cluster results based on a partial wave expansion and particle-particle and hole-hole ladders. For neutron matter at low densities, and for simple potential models, our calculations agree with results from quantum Monte Carlo computations. While neutron matter with interactions from chiral EFT is perturbative, symmetric nuclear matter requires nonperturbative approaches. Correlations beyond the standard particle-particle ladder approximation yield non-negligible contributions. The saturation point of symmetric nuclear matter is sensitive to the employed 3NFs and the employed regularization scheme. 3NFs with nonlocal cutoffs exhibit a considerably improved convergence than their local cousins. We are unable to find values for the parameters of the short-range part of the local 3NF that simultaneously yield acceptable values for the saturation point in symmetric nuclear matter and the binding energies of light nuclei.Conclusions: Coupled-cluster calculations with nuclear interactions from chiral EFT yield nonperturbative results for the EoS of nucleonic matter. Finite-size effects and effects of truncations can be controlled. For the optimization of chiral forces, it might be useful to include the saturation point of symmetric nuclear matter.

The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing modern nuclear forces based on chiral effective field theory. Our formalism includes the exact treatment of the so-called Pauli operator in a partial wave expansion of the equation of state. Nuclear and neutron matter calculations are done using a coupled particle-particle and hole-hole ladder approximation. The coupled ladder equations are derived as an approximation of CC theory, leaving out particle-hole and non-linear diagrams from the CC doubles amplitude equation. This study is a first step toward CC calculations for nuclear and neutron matter. We present results for both symmetric nuclear matter and pure neutron matter employing state-of-the-art nucleon-nucleon interactions based on chiral effective field theory. We employ also the newly optimized chiral interaction [A. Ekstr\"om et al., Phys. Rev. Lett. 110, 192502 (2013)] to study infinite nuclear matter. The ladder approximation method and corresponding results are compared with conventional Brueckner-Hartree-Fock theory., Comment: 18 pages, 14 figures

We optimize the nucleon-nucleon interaction from chiral effective field theory at next-to-next- to-leading order. The resulting new chiral force NNLOopt yields \chi^2 \approx 1 per degree of freedom for laboratory energies below approximately 125 MeV. In the A = 3, 4 nucleon systems, the contributions of three-nucleon forces are smaller than for previous parametrizations of chiral interactions. We use NNLOopt to study properties of key nuclei and neutron matter, and demonstrate that many aspects of nuclear structure can be understood in terms of this nucleon-nucleon interaction, without explicitly invoking three-nucleon forces., Comment: 6 pages, 4 figures