Analytical Hartree-Fock gradients for periodic systems

We present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate gradients with respect to nuclear coordinates are obtained for systems periodic in 0,1,2 or 3 dimensions.Comment: accepted by International Journal of Quantum Chemistr

Post-Disaster Housing Reconstruction in Sri Lanka: What Methodology?

Research methodology is the procedural framework within which the research is conducted. This includes the overall approach to a problem that could be put into practice in a research process, from the theoretical underpinning to the collection and analysis of data. Choice of methodology depends on the primary drivers: topic to be researched and the specific research questions. Hence, methodological perspectives of managing stakeholder expectations of PDHR context are composed of research philosophies, research strategy, research design, and research techniques. This research belonged to social constructivism or interpretivism within a philosophical continuum. The nature of the study was more toward subjectivism where human behavior favored voluntary stance. Ontological, methodological, epistemological, and axiological positioning carried the characteristics of idealism, ideographic, anti-positivism, and value laden, respectively. Data collection comprises two phases, preliminary and secondary. Exploratory interviews with construction experts in the United Kingdom and Sri Lanka were carried out to refine the interview questions and identify the case studies. Case study interviews during the secondary phase took place in Sri Lanka. Data collected at the preliminary stage were used to assess the attributes of power, legitimacy/proximity, and urgency of stakeholders to the project using Stakeholder Circle™ software. Moreover, the data collected at secondary phase via case studies will be analyzed with NVivo 8. This article aims to discuss these methodological underpinnings in detail applied in a post-disaster housing reconstruction context in Sri Lanka

The infrared luminosity function of galaxies at redshifts z=1 and z~2 in the GOODS fields

We present the rest-frame 8 micron luminosity function (LF) at redshifts z=1 and ~2, computed from Spitzer 24 micron-selected galaxies in the GOODS fields over an area of 291 sq. arcmin. Using classification criteria based on X-ray data and IRAC colours, we identify the AGN in our sample. The rest-frame 8 micron LF for star-forming galaxies at redshifts z=1 and ~2 have the same shape as at z~0, but with a strong positive luminosity evolution. The number density of star-forming galaxies with log_{10}(nu L_nu(8 micron))>11 increases by a factor >250 from redshift z~0 to 1, and is basically the same at z=1 and ~2. The resulting rest-frame 8 micron luminosity densities associated with star formation at z=1 and ~2 are more than four and two times larger than at z~0, respectively. We also compute the total rest-frame 8 micron LF for star-forming galaxies and AGN at z~2 and show that AGN dominate its bright end, which is well-described by a power-law. Using a new calibration based on Spitzer star-forming galaxies at 0<z<0.6 and validated at higher redshifts through stacking analysis, we compute the bolometric infrared (IR) LF for star-forming galaxies at z=1 and ~2. We find that the respective bolometric IR luminosity densities are (1.2+/-0.2) x 10^9 and (6.6^{+1.2}_{-1.0}) x 10^8 L_sun Mpc^{-3}, in agreement with previous studies within the error bars. At z~2, around 90% of the IR luminosity density associated with star formation is produced by luminous and ultraluminous IR galaxies (LIRG and ULIRG), with the two populations contributing in roughly similar amounts. Finally, we discuss the consistency of our findings with other existing observational results on galaxy evolution.Comment: Accepted for publication in the ApJ. 33 pages, 15 figures. Uses emulateap

Mid-Infrared Emission from E+A Galaxies in the Coma Cluster

We have used ISO to observe at 12$\mu$m seven E+A galaxies plus an additional emission line galaxy, all in the Coma cluster. E+A galaxies lacking narrow emission lines have 2.2$\mu$m to 12$\mu$m flux density ratios or limits similar to old stellar populations (typical of early-type galaxies). Only galaxies with emission lines have enhanced 12$\mu$m flux density. Excess 12$\mu$m emission is therefore correlated with the presence of on-going star formation or an active galactic nucleus (AGN). By comparing the current star formation rates with previous rates estimated from the Balmer absorption features, we divide the galaxies into two groups: those for which star formation has declined significantly following a dramatic peak $\sim$ 1 Gyr ago; and those with a significant level of ongoing star formation or/and an AGN. There is no strong difference in the spatial distribution on the sky between these two groups. However, the first group has systemic velocities above the mean cluster value and the second group below that value. This suggests that the two groups differ kinematically. Based on surveys of the Coma cluster in the radio, the IRAS sources, and galaxies detected in H$\alpha$ emission, we sum the far infrared luminosity function of galaxies in the cluster. We find that star formation in late type galaxies is probably the dominant component of the Coma cluster far infrared luminosity. The presence of significant emission from intracluster dust is not yet firmly established. The member galaxies also account for most of the far infrared output from nearby rich clusters in general.Comment: AAS Latex, accepted for publication in Ap

Screening and assessment tools for gaming disorder: A comprehensive systematic review

The inclusion of gaming disorder (GD) as an official diagnosis in the ICD-11 was a significant milestone for the field. However, the optimal measurement approaches for GD are currently unclear. This comprehensive systematic review aimed to identify and evaluate all available English-language GD tools and their corresponding evidence. A search of PsychINFO, PsychArticles, ScienceDirect, Scopus, Web of Science, and Google Scholar identified 32 tools employed in 320 studies (N = 462,249 participants). The evaluation framework examined tools in relation to: (1) conceptual and practical considerations; (2) alignment with DSM-5 and ICD-11 criteria; (3) type and quantity of studies and samples; and (4) psychometric properties. The evaluation showed that GD instrumentation has proliferated, with 2.5 tools, on average, published annually since 2013. Coverage of DSM-5 and ICD-11 criteria was inconsistent, especially for the criterion of continued use despite harm. Tools converge on the importance of screening for impaired control over gaming and functional impairment. Overall, no single tool was found to be clearly superior, but the AICA-Sgaming, GAS-7, IGDT-10, IGDS9-SF, and Lemmens IGD-9 scales had greater evidential support for their psychometric properties. The GD field would benefit from a standard international tool to identify gaming-related harms across the spectrum of maladaptive gaming behaviors.Peer reviewedFinal Accepted Versio

Combining the Hybrid Functional Method with Dynamical Mean-Field Theory

We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott-band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to density functional theory while the dynamical mean-field theory part splits the 4f-electron spectra into a lower and an upper Hubbard band.Comment: 5 pages, 2 figures, replaced with revised version, published in Europhys. Let

The Weak Clustering of Gas-Rich Galaxies

We examine the clustering properties of HI-selected galaxies through an analysis of the HI Parkes All-Sky Survey Catalogue (HICAT) two-point correlation function. Various sub-samples are extracted from this catalogue to study the overall clustering of HI-rich galaxies and its dependence on luminosity, HI gas mass and rotational velocity. These samples cover the entire southern sky Dec < 0 deg, containing up to 4,174 galaxies over the radial velocity range 300-12,700 km/s. A scale length of r_0 = 3.45 +/- 0.25 Mpc/h and slope of gamma = 1.47 +/- 0.08 is obtained for the HI-rich galaxy real-space correlation function, making gas-rich galaxies among the most weakly clustered objects known. HI-selected galaxies also exhibit weaker clustering than optically selected galaxies of comparable luminosities. Good agreement is found between our results and those of synthetic HI-rich galaxy catalogues generated from the Millennium Run CDM simulation. Bisecting HICAT using different parameter cuts, clustering is found to depend most strongly on rotational velocity and luminosity, while the dependency on HI mass is marginal. Splitting the sample around v_rot = 108 km/s, a scale length of r_0 = 2.86 +/- 0.46 Mpc/h is found for galaxies with low rotational velocities compared to r_0 = 3.96 +/- 0.33 Mpc/h for the high rotational velocity sample.Comment: Accepted for publication in the Astrophysical Journa

A Variational Inference based Detection Method for Repetition Coded Generalized Spatial Modulation

In this paper, we consider a simple coding scheme for spatial modulation (SM), where the same set of active transmit antennas is repeatedly used over consecutive multiple transmissions. Based on a Gaussian approximation, an approximate maximum likelihood (ML) detection problem is formulated to detect the indices of active transmit antennas. We show that the solution to the approximate ML detection problem can achieve a full coding gain. Furthermore, we develop a low-complexity iterative algorithm to solve the problem with low complexity based on a well-known machine learning approach, i.e., variational inference. Simulation results show that the proposed algorithm can have a near ML performance. A salient feature of the proposed algorithm is that its complexity is independent of the number of active transmit antennas, whereas an exhaustive search for the ML problem requires a complexity that grows exponentially with the number of active transmit antennas.Comment: 11 pages, 8 figure

Recovering the Primordial Density Fluctuations: A comparison of methods

We present a comparative study of six different methods for reversing the gravitational evolution of a cosmological density field to recover the primordial fluctuations: linear theory, the Gaussianization mapping scheme, two different quasi-linear dynamical schemes based on the Zel'dovich approximation, a Hybrid dynamical-Gaussianization method and the Path Interchange Zel'dovich Approximation (PIZA). The final evolved density field from an N-body simulation constitutes our test case. We use a variety of statistical measures to compare the initial density field recovered from it to the true initial density field, using each of the six different schemes. These include point-by-point comparisons of the density fields in real space, the individual modes in Fourier space, as well as global statistical properties such as the genus, the PDF of the density, and the distribution of peak heights and their shapes. We find linear theory to be the most inaccurate of all the schemes. The Gaussianization scheme is the least accurate after linear theory. The two quasi-linear dynamical schemes are more accurate than Gaussianization, although they break down quite drastically when used outside their range of validity - the quasi-linear regime. The complementary beneficial aspects of the dynamical and the Gaussianization schemes are combined in the Hybrid method. We find this Hybrid scheme to be more accurate and robust than either Gaussianization or the dynamical method alone. The PIZA scheme performs substantially better than the others in all point-by-point comparisons. However, it produces an oversmoothed initial density field, with a smaller number of peaks than expected, but recovers the PDF of the initial density with impressive accuracy on scales as small as 3Mpc/h.Comment: 39 pages, including 13 Figures, submitted to Ap