Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

We developed a procedure that combines three complementary computational methodologies to improve the theoretical description of the electronic structure of nickel oxide. The starting point is a Car-Parrinello molecular dynamics simulation to incorporate vibrorotational degrees of freedom into the material model. By means ofcomplete active space self-consistent field second-order perturbation theory (CASPT2) calculations on embedded clusters extracted from the resulting trajectory, we describe localized spectroscopic phenomena on NiO with an efficient treatment of electron correlation. The inclusion of thermal motion into the theoretical description allowsus to study electronic transitions that, otherwise, would be dipole forbidden in the ideal structure and results in a natural reproduction of the band broadening. Moreover, we improved the embedded cluster model by incorporating self-consistently at the complete active space self-consistent field (CASSCF) level a discrete (or direct) reaction field (DRF) in the cluster surroundings. The DRF approach offers an efficient treatment ofelectric response effects of the crystalline embedding to the electronic transitions localized in the cluster. We offer accurate theoretical estimates of the absorption spectrum and the density of states around the Fermi level of NiO, and a comprehensive explanation of the source of the broadening and the relaxation of the charge transferstates due to the adaptation of the environment

The benefits of a compute cluster approach to high spatial resolution biodiversity richness modelling: projecting the impact of climate change on Mediterranean flora

High spatial resolution environmental data gives us a better understanding of the environmental factors affecting plant distributions at fine spatial scales. However, large environmental datasets dramatically increase compute times and output species model size stimulating the need for an alternative computing solution. Cluster computing offers such a solution, by allowing both multiple plant species Environmental Niche Models (ENMs) and individual tiles of high spatial resolution models to be computed concurrently on the same compute cluster. We apply our methodology to a case study of 4,209 species of Mediterranean flora (around 17% of species believed present in the biome). We demonstrate a 16 times speed-up of ENM computation time when 16 CPUs were used on the compute cluster. Our custom Java ‘Merge’ and ‘Downsize’ programs reduce ENM output files sizes by 94%. The median 0.98 test AUC score of species ENMs is aided by various species occurrence data filtering techniques. Finally, by calculating the percentage change of individual grid cell values, we map the projected percentages of plant species vulnerable to climate change in the Mediterranean region between 1950–2000 and 2020.

An assessment of the industry cluster approach as a tool for local economic development:the case of the new media industry in Birmingham

Industry cluster policies are a current trend in local economic development programmes and represent a major shift from traditional approaches. This trend has been coupled by an increasing interest in new media industry as a significant focus for regional development strategies. In England clusters and new media industry have therefore come to be seen as important tools in promoting local and regional economic development. This study aimed to ascertain the success of these policies. In order to achieve the aims of the study, the Birmingham new media industry was chosen for the study. In addition to an extensive review of the literature, semi-structured interviews were conducted with new media firms and Business Support Agencies (BSAs) offering programmes to promote the development of the new media industry cluster. The key findings of the thesis are that the concerns of new media industry when choosing their location do not conform to the industry cluster theory. Moreover, close proximity in geographical location of the industries does not mean there is collaboration and any costs saved as a result of close proximity to similar firms are at present seen as irrelevant because of the type of products they offer. Building trust between firms is the key in developing the new media industry cluster and the BSAs can act as a broker and provide neutral ground to develop it. The key policy recommendations are that new media industry is continually changing and research must continuously track and analyse cluster dynamics in order to be aware of emerging trends and future developments that can positively and negatively affect the cluster. Policy makers need to keep in mind that there is no uniform tool kit to foster the different sectors in cluster development. It is also important for them to be winning support and trust of new media firms since this is key in the success of the cluster. When cluster programs are introduced they must explain their benefits to industries more effectively in order to encourage them to participate in programmes. The general conclusions of the thesis are that clusters are a potentially important tool in local economic development policy and that the new media industry has a considerable growth potential. The kinds of relationships which cluster theory suggests develop between do not, as yet, appear to exist within the new media cluster. There are however, steps that the BSAs can take to encourage their development. Thus, the BSAs need to ensure that they establish an environment that enables growth of the industry.

Efficacy of Cluster- Based Approach for the revival of Handloom Co-operative Societies in Kerala- with special reference to Thiruvananthapuram and Kannur Districts

one of the key sectors, identified by the Department of Industries Government of Kerala, for the cluster development initiative is Handloom, which gives employment to over over 50,000 people directly. Despite its age old tradition and fame, the performance of the sector vis-à-vis power looms is not very rosy owing to (i) competition from cheap power loom cloth from other states (ii) scarcity of quality yarn (iii) price escalation of yarn, dyes, chemicals and other raw materials (iv) the shrinking market for handlooms in Kerala (v) non-demand based production and inadequacy of new designs and (vi) inefficiencies in the system, particularly in the co-operative sector. Cluster based approach is adopted in the handloom sector with the objective of providing necessary support mechanism to come out of the crisis that the sector faces now. While four cluster schemes are being implemented in Kerala, it is under IHDS-CDP that the State got a sizeable number of clusters benefiting a large number of societies and weavers- 24 handloom clusters, bringing 152 handloom co-operative societies and over 19,800 handloom workers under the Programme. This research attempts to revisit the underlying rationale and context of the new direction and would attempt to broadly analyze the growth trends under the influence of cluster model adopted by the State IHDS-CDP for the revival of handloom sector through a detailed study of the handloom co-operative societies in Kerala. If handloom sector in Kerala can be revived using cluster based approach, it can be easily concluded that cluster is capable of taking the MSME in Kerala to a ‘high growth path.’ The study is aimed at understanding how best clusters emerge as appropriate industrial organization suitable for the current global structure of manufacture

A fuzzy clustering approach to a demand response model

This paper proposes a novel demand response model using a fuzzy subtractive cluster approach. The model development provides support to domestic consumer decisions on controllable loads management, considering consumers' consumption needs and the appropriate load shape or rescheduling in order to achieve possible economic benefits. The model based on fuzzy subtractive clustering method considers clusters of domestic consumption covering an adequate consumption range. Analysis of different scenarios is presented considering available electric power and electric energy prices. Simulation results are presented and conclusions of the proposed demand response model are discussed. (C) 2016 Elsevier Ltd. All rights reserved.

A fuzzy clustering approach to a demand response model

This paper proposes a novel demand response model using a fuzzy subtractive cluster approach. The model development provides support to domestic consumer decisions on controllable loads management, considering consumers’ consumption needs and the appropriate load shape or rescheduling in order to achieve possible economic benefits. The model based on fuzzy subtractive clustering method considers clusters of domestic consumption covering an adequate consumption range. Analysis of different scenarios is presented considering available electric power and electric energy prices. Simulation results are presented and conclusions of the proposed demand response model are discussed.

A fuzzy clustering approach to a demand response model

This paper proposes a novel demand response model using a fuzzy subtractive cluster approach. The model development provides support to domestic consumer decisions on controllable loads management, considering consumers’ consumption needs and the appropriate load shape or rescheduling in order to achieve possible economic benefits. The model based on fuzzy subtractive clustering method considers clusters of domestic consumption covering an adequate consumption range. Analysis of different scenarios is presented considering available electric power and electric energy prices. Simulation results are presented and conclusions of the proposed demand response model are discussed.

Caractérisation du rôle et des mécanismes d’action des gènes Hoxa dans l’hématopoïèse adulte

Chez les humains, un large pourcentage de leucémies myéloïdes et lymphoïdes exprime des gènes Homéobox (Hox) de façon aberrante, principalement ceux du groupe des gènes Hoxa. Cette dérégulation de l’expression des gènes Hox peut provenir directement des translocations impliquant des gènes Hox ou indirectement par d’autres protéines ayant un potentiel oncogénique. De plus, plusieurs études indiquent que les gènes Hox jouent un rôle essentiel dans l'initiation de diverses leucémies. Comprendre le fonctionnement des gènes Hox dans l'hématopoïèse normale est donc une condition préalable pour élucider leurs fonctions dans les leucémies, ce qui pourrait éventuellement conduire à l’élaboration de nouveaux traitements contre cette maladie. Plusieurs études ont tenté d’élucider les rôles exacts des gènes Hox dans l'hématopoïèse via l’utilisation de souris mutantes pour un seul gène Hox. Or, en raison du phénomène de redondance fonctionnelle chez cette famille de gènes, ces études ont été peu concluantes. Il a été précédemment démontré que dans une population de cellules enrichies en cellules souches hématopoïétiques (CSH), les gènes du cluster Hoxa sont plus exprimés que les gènes Hox des autres clusters. Aussi, il a été établi que les gènes du cluster Hoxb sont non essentiels à l’hématopoïèse définitive puisque les CSH mutantes pour les gènes Hoxb1-9 conservent leur potentiel de reconstitution à long terme. En nous basant sur ces données, nous avons émis l'hypothèse suivante : les gènes Hoxa sont essentiels pour l'hématopoïèse normale adulte. Pour tester notre hypothèse, nous avons choisi d’utiliser un modèle de souris comportant une délétion pour l’ensemble des gènes Hoxa. Dans le cadre de cette recherche, nous avons démontré que les CSH, les progéniteurs primitifs et les progéniteurs des cellules B sont particulièrement sensibles au niveau d'expression des gènes Hoxa. Plus particulièrement, une baisse de la survie et une différenciation prématurée semblent être à l’origine de la perte des CSH Hoxa-/- dans la moelle osseuse. L’analyse du profil transcriptionnel des CSH par séquençage de l'ARN a révélé que les gènes Hoxa sont capables de réguler un vaste réseau de gènes impliqués dans divers processus biologiques. En effet, les gènes Hoxa régulent l’expression de plusieurs gènes codant pour des récepteurs de cytokine. De plus, les gènes Hoxa influencent l’expression de gènes jouant une fonction dans l’architecture de la niche hématopoïétique. L’expression de plusieurs molécules d’adhésion est aussi modulée par les gènes Hoxa, ce qui peut affecter la relation des CSH avec la niche hématopoïétique. L’ensemble de ces résultats démontre que les gènes Hoxa sont d'importants régulateurs de l'hématopoïèse adulte puisqu’ils sont nécessaires au maintien des CSH et des progéniteurs grâce à leurs effets sur plusieurs processus biologiques comme l'apoptose, le cycle cellulaire et les interactions avec la niche.

Influencia de la comunidad de clústers en las relaciones estratégicas comunitarias y el marketing compartido

Un clúster es entendido por la gran mayoría como un gran conglomerado de empresas que giran en torno a un objetivo, en su gran mayoría económico. Su intención es competir con otros conglomerados en cuanto a precios y cantidades, ya que de manera individual no podrían. En consecuencia, esta unión se utiliza en un principio para crear ventajas tanto competitivas como comparativas en contra de la competencia, lo cual genera un valor a esta unión, con el fin de producir fidelidad en el cliente y recordación de todos los productos que tal unión brinde. Según estudios realizados por diversos autores, en muchas ocasiones, los clúster no se crean con una finalidad económica, sino como desarrollo de un perfil comunitario que ayude a la sociedad y las organizaciones que la componen. La base de las relaciones se centra en la comunicación y en las diversas técnicas que existen en ese ámbito para asegurar la sostenibilidad de la organización. Dentro de estas relaciones, se le da un reconocimiento a la educación y la cultura en donde se encuentra ubicado el clúster, ya que las estrategias que se implementen se relacionan directamente con las necesidades de los clientes, generando en el pensamiento de la comunidad la perdurabilidad y sostenibilidad como efecto del desarrollo social.

Anharmonic vibrational levels of the two cyclic isomers of SiC3

Using coupled-cluster approach full six-dimensional analytic potential energy surfaces for two cyclic SiC3 isomers [C-C transannular bond (I) and Si-C transannular bond (II)] have been generated and used to calculate anharmonic vibrational wave functions. Several strong low-lying anharmonic resonances have been found. In both isomers already some of the fundamental transitions cannot be described within the harmonic approximation. Adiabatic electron affinities and ionization energies have been calculated as well. The Franck-Condon factors for the photodetachment processes c-SiC3-(I)-> c-SiC3(I) and c-SiC3-(II)-> c-SiC3(II) are reported. (c) 2006 American Institute of Physics.

Genotype×production environment interaction for weaning weight in Angus populations of Brazil and Uruguay

The objective of this study was to define production environments by grouping different environmental factors and, consequently, to assess genotype by production environment interactions on weaning weight (WW) in the Angus populations of Brazil and Uruguay. Climatic conditions were represented by monthly temperature means (°C), minimum and maximum temperatures in winter and summer respectively and accumulated rainfall (mm/year). Mode in month of birth and weaning, and calf weight (kg) and age (days) at weaning were used as indicators of management conditions of 33 and 161 herds in 13 and 34 regions in Uruguay and Brazil, respectively. Two approaches were developed: (a) a bi-character analysis of extreme sub-datasets within each environmental factor (bottom and top 33% of regions), (b) three different production environments (including farms from both countries) were defined in a cluster analysis using standardized environmental factors. To identify the variables that influenced the cluster formation, a discriminant analysis was previously carried out. Management (month, age and weight at weaning) and climatic factors (accumulated rainfalls and winter and summer temperatures) were the most important factors in the clustering of farms. Bi or trivariate analyses were performed to estimate heritability and genetic correlations for WW in extreme sub-datasets within environmental factor or between clusters, using MTDFREML software. Heritability estimates of WW in the first approach ranged from 0.27 to 0.54, and genetic correlations between top and bottom sub-datasets within environmental factors, from -0.29 to 0.70. In the cluster approach, heritabilities were 0.58±0.04 for cluster 1, 0.31±0.01 for Cluster 2 and 0.40±0.02 for Cluster 3. Genetic correlations were 0.27±0.08, 0.32±0.09 and 0.33±0.09, between clusters 1 and 2, 1 and 3, and 2 and 3, respectively. Both approaches suggest the existence of genotype x environment interaction for weaning weight in Angus breed of Brazil and Uruguay. © 2012 Elsevier B.V.

Tourism in the Caribbean: competitiveness, upgrading, linkages and the role of public private partnerships (PPP) and public policy

The main purpose of this paper is to explore and analyze the contributions that publicprivate partnerships and public policy have made in the development of tourism in the Caribbean as tools for enhancing competitiveness in the Caribbean tourism industry. The paper explores these contributions mainly in the context of the upgrading strategies that Caribbean countries have pursued over the past 15 years or so and using the lens of the tourism value chain and tourism cluster approach. The paper also analyzes the potential roles that public-private partnerships and public policy will continue to play in the future especially in the process of building linkages between the tourism sector and other sectors in order to increase net benefits from tourism to the Region. This paper is divided into five sections. In Section I, we define public-private partnerships (PPP) and describe the areas in tourism where PPP are most widely used, the tools used to implement PPP in tourism and the various forms of PPP. Economic arguments are then laid to motivate PPP as a determinant of tourism competitiveness using the tourism value-chain and tourism cluster approach. Specific case examples illustrating the contributions of PPP and public policy towards increasing tourism competitiveness are provided at a regional level and for specific areas in Sections II and III respectively. Section IV summarizes findings from the previous two sections and discusses ways to enhance the effectiveness of PPP and public policy in Caribbean tourism for increased competitiveness. Section V analyzes a few of the challenges that the Caribbean tourism sector is facing. The final section proposes new areas of intervention for PPP and public policy as tools for enhancing competitiveness in the Caribbean tourism sector in order to assist the region in addressing these challenges.

Tourism in the Caribbean: competitiveness, upgrading, linkages and the role of public private partnerships (PPP) and public policy

The main purpose of this paper is to explore and analyze the contributions that publicprivate partnerships and public policy have made in the development of tourism in the Caribbean as tools for enhancing competitiveness in the Caribbean tourism industry. The paper explores these contributions mainly in the context of the upgrading strategies that Caribbean countries have pursued over the past 15 years or so and using the lens of the tourism value chain and tourism cluster approach. The paper also analyzes the potential roles that public-private partnerships and public policy will continue to play in the future especially in the process of building linkages between the tourism sector and other sectors in order to increase net benefits from tourism to the Region. This paper is divided into five sections. In Section I, we define public-private partnerships (PPP) and describe the areas in tourism where PPP are most widely used, the tools used to implement PPP in tourism and the various forms of PPP. Economic arguments are then laid to motivate PPP as a determinant of tourism competitiveness using the tourism value-chain and tourism cluster approach. Specific case examples illustrating the contributions of PPP and public policy towards increasing tourism competitiveness are provided at a regional level and for specific areas in Sections II and III respectively. Section IV summarizes findings from the previous two sections and discusses ways to enhance the effectiveness of PPP and public policy in Caribbean tourism for increased competitiveness. Section V analyzes a few of the challenges that the Caribbean tourism sector is facing. The final section proposes new areas of intervention for PPP and public policy as tools for enhancing competitiveness in the Caribbean tourism sector in order to assist the region in addressing these challenges.

The nuclear electric quadrupole moment of hafnium from the molecular method

The molecular method is used to obtain nuclear electric quadrupole moment (NQM) values for hafnium through electric field gradients (EFGs) at this nucleus in HfO and HfS. Dirac-Coulomb calculations with the Coupled Cluster approach, DC-CCSD (T) and DC-CCSD-T, were carried out to achieve the most accurate estimates of these EFGs. Higher order corrections are also added. Hence, the most reliable values for 177Hf and 179Hf determined here are 3319(33) and 3750(37) mbarn, respectively, in nice accordance with the best currently accepted NQMs for this element. (C) 2012 Elsevier B.V. All rights reserved.

Analyzing the connectivity between regions of interest: An approach based on cluster Granger causality for NRI data analysis

The identification, modeling, and analysis of interactions between nodes of neural systems in the human brain have become the aim of interest of many studies in neuroscience. The complex neural network structure and its correlations with brain functions have played a role in all areas of neuroscience, including the comprehension of cognitive and emotional processing. Indeed, understanding how information is stored, retrieved, processed, and transmitted is one of the ultimate challenges in brain research. In this context, in functional neuroimaging, connectivity analysis is a major tool for the exploration and characterization of the information flow between specialized brain regions. In most functional magnetic resonance imaging (fMRI) studies, connectivity analysis is carried out by first selecting regions of interest (ROI) and then calculating an average BOLD time series (across the voxels in each cluster). Some studies have shown that the average may not be a good choice and have suggested, as an alternative, the use of principal component analysis (PCA) to extract the principal eigen-time series from the ROI(s). In this paper, we introduce a novel approach called cluster Granger analysis (CGA) to study connectivity between ROIs. The main aim of this method was to employ multiple eigen-time series in each ROI to avoid temporal information loss during identification of Granger causality. Such information loss is inherent in averaging (e.g., to yield a single ""representative"" time series per ROI). This, in turn, may lead to a lack of power in detecting connections. The proposed approach is based on multivariate statistical analysis and integrates PCA and partial canonical correlation in a framework of Granger causality for clusters (sets) of time series. We also describe an algorithm for statistical significance testing based on bootstrapping. By using Monte Carlo simulations, we show that the proposed approach outperforms conventional Granger causality analysis (i.e., using representative time series extracted by signal averaging or first principal components estimation from ROIs). The usefulness of the CGA approach in real fMRI data is illustrated in an experiment using human faces expressing emotions. With this data set, the proposed approach suggested the presence of significantly more connections between the ROIs than were detected using a single representative time series in each ROI. (c) 2010 Elsevier Inc. All rights reserved.