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We present the public data release of the Uchuu-UM galaxy catalogues by applying the UNIVERSEMACHINE algorithm to assign galaxies to the dark matter haloes in the Uchuu N-body cosmological simulation. It includes a variety of baryonic properties for all galaxies down to ∼5 × 108 M⊙ with haloes in a mass range of 1010 < Mhalo/M⊙ < 5 × 1015 up to redshift z = 10. Uchuu-UM includes more than 104 cluster-size haloes in a volume of 8(h−1Gpc)3, reproducing observed stellar mass functions across the redshift range of z = 0−7, galaxy quenched fractions, and clustering statistics at low redshifts. Compared to the previous largest UM catalogue, the Uchuu-UM catalogue includes significantly more massive galaxies hosted by large-mass dark matter haloes. Overall, the number density profile of galaxies in dark matter haloes follows the dark matter profile, with the profile becoming steeper around the splashback radius and flattening at larger radii. The number density profile of galaxies tends to be steeper for larger stellar masses and depends on the colour of galaxies, with red galaxies having steeper slopes at all radii than blue galaxies. The quenched fraction exhibits a strong dependence on the stellar mass and increases towards the inner regions of clusters. The publicly available Uchuu-UM galaxy catalogue presented here can serve to model ongoing and upcoming large galaxy surveys. © 2022 The Author(s) Published by Oxford University Press on behalf of Royal Astronomical Society., DN and HA acknowledge support from Yale University and the Yale Center for Research Computing facilities and staff. HA also acknowledges support from the Zuckerman Postdoctoral Scholars Program while completing this work. T.I. has been supported by IAAR Research Support Program at Chiba University Japan, MEXT/JSPS KAKENHI (grant numbers JP19KK0344, JP21F51024, and JP21H01122), MEXT as ‘Program for Promoting Researches on the Supercomputer Fugaku’ (JPMXP1020200109), and JICFuS. FP, AK, EP, JR thank the support of the Spanish Ministry of Science and Innovation funding grant PGC2018-101931-B-I00., With funding from the Spanish government through the "Severo Ochoa Centre of Excellence" accreditation (CEX2021-001131-S).

A new implementation of the coupled cluster singles and doubles with approximate triples correction method [CCSD(T)] using Cholesky decomposition of the orbital energy denominators is described. The new algorithm reduces the scaling of CCSD(T) from N-7 to N-6, where N is the number of orbitals. The Cholesky decomposition is carried out using simple analytical expressions that allow us to evaluate a priori the order in which the decomposition should be carried out and to obtain the relevant parts of the vectors whenever needed in the calculation. Several benchmarks have been carried out comparing the performance of the conventional and Cholesky CCSD(T) implementations. The Cholesky implementation shows a speed-up factor larger than O-2/V, where O is the number of occupied and V the number of virtual orbitals, and in general at most 5 vectors are needed to get a precision of mu E-h. We demonstrate that the Cholesky algorithm is better suited for studying large systems. (c) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 349-355, 2011 (Less)

Using coupled cluster singles and doubles linear response theory and the d-aug-cc-pVTZ basis set extended with a 3s3p2d1f1g set of midbond functions, the interaction induced electric dipole polarisability surface of the CO–Ar van der Waals complex is computed. Combining this surface with accurate intermolecular potential energy and electric dipole surfaces, the pressure and dielectric second virial coefficients of the complex are calculated by a classical statistical approach. Excellent agreement with experimental results (to within the experimental error bars) is obtained for the pressure second virial coefficient over a range of temperatures. No previous experimental or theoretical investigations have been carried out for the dielectric second virial coefficient, B e(T), which is estimated to be about 1.9 cm6 mol− 1 at room temperature. This value results from a balance of terms due to the interaction induced electric dipole polarisability (predominant at high temperatures) and orientational electric di...

A computational study of the density dependence of the refractivity and dielectric constants, the electric-field induced second harmonic generation (ESHG) hyperpolarizabilities and of the Kerr constants of binary mixtures of helium, neon and argon is presented. Potentials and interaction properties of the homonuclear A2 and heteronuclear AB dimers (A, B = He, Ne, Ar) are taken from a previous study [J. Lopez Cacheiro, B. Fernandez, D. Marchesan, S. Coriani, C. Hattig, A. Rizzo. Molec. Phys., 102, 101 (2004)]. Dispersion coefficients for the second virial coefficients allow for the determination of the density dependence at any frequency far from the lowest resonance. Fully quantum mechanical results are presented and a comparison with the corresponding classical estimates is discussed. Deep minima are predicted to occur in the ESHG second virial coefficient curve drawn as a function of the molar fraction of one of the components in binary mixtures of He/Ar and Ne/Ar. This phenomenon, observed over a wide range of temperatures, should be easily verifiable experimentally.

After carrying out a systematic basis set convergence study, we evaluate several ground state potential energy surfaces of the Ar-N(2) van der Waals complex at the coupled cluster singles and doubles model including connected triples corrections. We use the aug-cc-pVXZ (X=5,Q,D) and the daug-cc-pVQZ basis sets augmented with a set of 3s3p2d1f1g (denoted 33211) and 3s3p2d2f1g (denoted 33221) midbond functions, respectively. aug-cc-pVTZ-33211 results were available in the literature. The aug-cc-pV5Z-33211 (daug-cc-pVQZ-33221) surface is characterized by a T-shaped minimum at R(e)=3.709 (3.701) A and of 99.01 (102.50) cm(-1), and a linear saddle point at 4.260 (4.257) A and D(e)=75.28 (79.73) cm(-1). These results are compared with the values provided by the semiempirical potentials available, and those of previous theoretical studies. The basis set convergence of the intermolecular potentials is also analyzed. From the potentials the rovibronic spectroscopic properties are determined. We study the basis set convergence of the rotational frequencies. The binding parameters that characterized the aug-cc-pVTZ-33211 surface are reasonable, but the surface is not good enough to evaluate the microwave spectra. The aug-cc-pVQZ-33211 basis set results considerably improve the triple zeta and are close to the aug-cc-pV5Z-33211. Considering the small differences between the quadruple and the quintuple zeta surfaces, the latter results can be expected to be close to convergence. At this level the differences with respect to the accurate experimental frequencies are in the order of 0.7%. In the case of the daug-cc-pVXZ-33211,33221 (X=5,Q,T,D) series, the convergence of the interaction energies with respect to basis set improvement is not so smooth. The errors in the frequencies obtained with the daug-cc-pVQZ-33221 basis set with respect to experiment are in the order of 0.4%.

The ground-state intermolecular potential energy surface for the fluorobenzene-argon van der Waals complex is evaluated using the coupled-cluster singles and doubles including connected triple excitations model, with the augmented correlation consistent polarized valence double-zeta basis set extended with a set of 3s3p2d1f1g midbond functions. In the surface minima the Ar atom is located above and below the fluorobenzene plane at a distance of 3.562 A from the fluorobenzene center of mass and at an angle of 6.33 degrees with respect to the axis perpendicular to the fluorobenzene plane. The corresponding binding energy is 391.1 cm(-1). Both these results and the eigenvalues obtained from the potential compare well with the experimental data available.

We present measurements of Ar-broadening parameters for the R(0) and R(7) lines in the fundamental band of13CO at eight temperatures from 80 to 297 K. The broadening parameters are determined by simultaneous least-squares fitting of spectra recorded using a frequency stabilized diode laser spectrometer. The comparison of the broadening parameter values for R(7) derived at room temperature and different pressures from different line profiles shows that an empirical line profile, which takes into account narrowing effects (Dicke narrowing and absorber speed dependence) but neglects any correlation between collisions, is able to describe the observed lines with constant values of the narrowing and broadening parameters over a 10-500 Torr pressure range. Starting from a recent ab initio potential energy surface, theoretical thermally averaged close coupling values of the Ar broadening parameter are calculated for the same temperatures. The comparison between experimental and calculated values shows an overall agreement of 1.5%. © 2003 Elsevier Inc. All rights reserved.

The benzene–Ar lowest energy triplet state T1 intermolecular potential energy surface is evaluated using coupled cluster methods and the aug-cc-pVDZ basis set extended with a set of 3s3p2d1f1g midbond functions. This surface is characterized by an absolute minimum of −392.5 cm−1, where the argon atom is located on the benzene C6 axis at a distance of 3.5153 A, and has a general shape very close to the ground state S0 and the first singlet S1 excited state surfaces. Using the T1 potential, the intermolecular vibrational energy levels were evaluated and the results compared to those for the ground S0 and the excited S1 states. The calculated fundamental frequencies for the bending and the stretching modes are lower than those in the S1 state. The calculated data for the T1 state is expected to have the same accuracy as previously calculated data for the S1 state.

CESGA is operating a totally virtualized grid infrastructure that supports several production sites for different grid projects (EGEE, EELA, int.eu.grid (I2G), Ibergrid, and other regional grid projects) as well as several development sites created on demand to test new middleware releases both for EGEE certification and pre-production activities. The final architecture that results from several years of development is described showing how to apply modern virtualization solutions like Xen hypervisor to migrate from an entire physical cluster to virtual machines. Thanks to a collaboration with FORMIGA's project the infrastructure also includes resources from computer labs. Worker Node VMs are automatically started following a pre-defined schedule that guarantees that the computers are not in use. Extensive benchmarks, including two of the most used applications at our supercomputing center, have been performed to quantify the performance loss of the virtual infrastructure. Currently cloud computing technologies are being explored as a way to improve the service deployment process in our platform.

The eIMRT project is producing new remote computational tools for helping radiotherapists to plan and deliver treatments. The first available tool will be the IMRT treatment verification using Monte Carlo, which is a computational expensive problem that can be executed remotely on a GRID. In this paper, the current implementation of this process using GRID and SOA technologies is presented, describing the remote execution environment and the client.

Using the coupled cluster singles and doubles including connected triple excitations model with the augmented correlation consistent polarized valence double zeta basis set extended with a set of 3s3p2d1f1g midbond functions, we evaluate the ground state intermolecular potential energy surface of the chlorobenzene-argon van der Waals complex. The minima of 420 cm(-1) are characterized by Ar atom position vectors of the length 3.583 A, forming an angle of 9.87 degrees with respect to the axis perpendicular to the chlorobenzene plane. These results are compared to those obtained for similar complexes and to the experimental data available. From the potential the three-dimensional vibrational eigenfunctions and eigenvalues are calculated and the results allow to correct and complete the experimental assignment.

Using augmented polarized correlation consistent basis sets extended with midbond functions, we evaluate the ground state interaction potential and the induced electric dipole polarizabilities and first and second hyperpolarizabilities of the He–Ar, Ne–Ar and He–Ne van der Waals complexes. For the calculation of the potential we resort to the coupled cluster singles and doubles (CCSD) model corrected for triple excitations, CCSD(T), whereas properties are evaluated with CCSD response theory. As a check of the quality of the potential, the rovibrational spectrum and the gas second virial coefficients are evaluated. The rovibrational spectra improve previously available theoretical results, although the dissociation energies are probably still slightly underestimated. For the gas second virial coefficients the agreement with experiment is satisfactory. The frequency dependence of the interaction (hyper)polarizabilities is analysed and a comparison with previous results on the mixed dimers and the pure gases is made.

The three-dimensional intermolecular electric dipole moment surface of Ar–CO is calculated at the coupled cluster singles and doubles level of theory with the aug-cc-pVTZ basis set extended with a 3s3p2d1f1g set of midbond functions. Using the rovibrational energies and wave functions of our recent study [J. Chem. Phys. 117, 6562 (2002)], temperature-dependent spectral intensities are evaluated and compared to available experimental data. Based on the theoretical spectrum, alternative assignments of the experimentally observed lines in the fundamental band of CO around 2160 and 2166 cm−1 are suggested. Thomas.Bondo@uv.es

A study of the intermolecular potential-energy surface (IPS) and the intermolecular states of the perprotonated and perdeuterated benzene–He complex is reported. From a fit to ab initio data computed within the coupled cluster singles and doubles including connected triples model for 280 interaction geometries, an analytic IPS including two- to four-body atom–atom terms is obtained. This IPS, and two other Lennard-Jones atom–atom surfaces from the literature, are each employed in dynamically exact (within the rigid-monomer approximation) calculations of J = 0 intermolecular states of the isotopomers. Rotational constants and Raman-scattering coefficients for intermolecular vibrational transitions are also calculated for each of the three surfaces. The calculated results are compared with experimental results reported herein pertaining to intermolecular Raman spectra of benzene–He. The calculated rotational constants are compared with experimental values from the literature. The fitted IPS of this work leads to calculated observables that match the experimental results very well. The IPSs from the literature are not as successful, specifically in regard to the intermolecular Raman spectra. Thomas.Bondo@uv.es

The first three-dimensional ab initio intermolecular potential energy surface of the Ar–CO van der Waals complex is calculated using the coupled cluster singles and doubles including connected triples model and the augmented correlation-consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis set extended with a (3s3p2d1f1g) set of midbond functions. The three-dimensional surface is averaged over the three lowest vibrational states of CO. Rovibrational energies are calculated up to 50 cm−1 above the ground state, thus enabling comprehensive comparison between theory and available experimental data as well as providing detailed guidance for future spectroscopic investigations of higher-lying states. The experimental transitions are reproduced with a root-mean-square error of 0.13 cm−1, excluding states observed around 25 cm−1 above the ground state. The latter states are at variance with the experimentally deduced ordering.

Second virial coefficients for the density dependence of a number of electric properties are calculated for neon gas. Employing an accurate CCSD(T) potential for the Ne2 van der Waals dimer and interaction-induced electric dipole polarizabilities and hyperpolarizabilities obtained from CCSD response theory, we evaluated the dielectric, refractivity, Kerr and ESHG second virial coefficients using both a semiclassical and a quantum statistical approach. The results cover a wide range of temperatures and are expected to be more reliable than the available experimental and empirical data. Quantum effects are found to be important only for temperatures below 100 K. The frequency-dependence of the refractivity virial coefficient is found to be small, but not negligible. For frequencies in the visible region it accounts for a few percent of the final results. For the ESHG virial coefficient of neon, frequency dependence is found to be very important, accounting for 20–25% of the second virial coefficient at the ...