Search results for "Computer Science Application"
showing 10 items of 3998 documents
Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy
2019
Abstract Detailed study of Jensen’s polarization-consistent vs. Dunning’s correlation-consistent basis set families performance on the extrapolation of raw and counterpoise-corrected interaction energies of water dimer using coupled cluster with single, double, and perturbative correction for connected triple excitations (CCSD(T)) in the complete basis set (CBS) limit are reported. Both 3-parameter exponential and 2-parameter inverse-power fits vs. the cardinal number of basis set, as well as the number of basis functions were analyzed and compared with one of the most extensive CCSD(T) results reported recently. The obtained results for both Jensen- and Dunning-type basis sets underestimat…
Comprehensive dataset of shotgun metagenomes from oxygen stratified freshwater lakes and ponds
2021
Stratified lakes and ponds featuring steep oxygen gradients are significant net sources of greenhouse gases and hotspots in the carbon cycle. Despite their significant biogeochemical roles, the microbial communities, especially in the oxygen depleted compartments, are poorly known. Here, we present a comprehensive dataset including 267 shotgun metagenomes from 41 stratified lakes and ponds mainly located in the boreal and subarctic regions, but also including one tropical reservoir and one temperate lake. For most lakes and ponds, the data includes a vertical sample set spanning from the oxic surface to the anoxic bottom layer. The majority of the samples were collected during the open wate…
OpenMolcas: From Source Code to Insight
2019
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multico…
Fast relaxation phenomena and slow mode in extended thermodynamics of superfluids
2003
A macroscopic monofluid model of liquid helium II which is based on extended thermodynamics was formulated in previous works, both in the presence and in the absence of dissipative phenomena. In all these studies, the time evolution of the nonequilibrium stress tensor was neglected, putting the relaxation times @t"0 and @t"2 of the nonequilibrium pressure and of the stress deviator equal to zero. In this work, the time evolution of these fields is not neglected and the complete model with 14 fields is studied, in the linear approximation. The propagation of waves is studied and a dispersion relation of degree 14 is obtained. The solutions of this equation are carried out, perturbing the sol…
Dynamic wavefront sensing and correction with low-cost twisted nematic spatial light modulators
2010
Off-the-shelf spatial light modulators (SLMs), like twisted nematic liquid crystal displays (TNLCDs) used in projection systems, show some interesting features such as high spatial resolution, easy handling, wide availability, and low cost. We describe a compact adaptive optical system using just one TNLCD to measure and compensate optical aberrations. The current system operates at a frame rate of the order of 10 Hz with a four-level codification scheme. Wavefront estimation is performed through conventional Hartmann–Shack sensing architecture. The system has proved to work properly with a maximum rms aberration of 0. 76 μm and wavefront gradient of 50 rad/mm at a wavelength of 514 nm. The…
Efficient analysis of in-line waveguide filters and frequency-selective surfaces with stepped holes
2003
This paper presents a novel method for the analysis of large classes of microwave and mm-wave passive components, including in-line waveguide filters, single- and multi-layer frequency selective surfaces, and open-ended waveguide array antennas. This method is based on the segmentation technique, which permits us to reduce complex components to cascaded waveguide step discontinuities, which are separately characterized through their generalized impedance matrices, as calculated by the integral equation (IE) technique and the boundary integral-resonant mode expansion (BI-RME) method. Some examples demonstrate the flexibility and efficiency of the IE/BI-RME method, and its utility in investig…
EM Based Synthesis and Design of Bandpass Waveguide Filters Including Manufacturing Effects with FEST3D
2011
This article aims at the industry interest on automated design tools that are able to take into account manufacturing effects. First, an efficient design strategy for bandpass waveguide filters including the rounded corners arising from low-cost manufacturing procedures is presented. This technique is based on a recent enhanced prototype and synthesis methodology able to consider the real structure parts. Using the resulting electromagnetic (EM)-based synthesis technique, an excellent structure is extracted, which requires, at most, only a slight final EM optimization. Second, this article presents analytical expressions providing error estimates for the different filter performances in ter…
Trends in Research and Publication: Science 2.0 and Open Access
2009
This paper considers current trends in academic research and publication, in particular as seen from the control community. The introduction of Web 2.0 applications for scientists and engineers is currently changing the way research is being conducted. In the near future, participants in the research community will be able to share ideas, data and results like never before. They will also be able to manage the rapidly increasing amount of scientific information much more effectively than today through collaborative efforts enabled by the new Internet tools. However, an important premise for such a development is the availability of research material. Many research results are currently shie…
Constructing Knowledge through a Role-Play in a Web-Based Learning Environment
2003
This study aimed to find out how and on what level the students of two separate secondary schools shared and constructed knowledge on imperialism by interacting through historical role characters in a Web-based environment. Furthermore, the study aimed to find out how social and contextual features affected the nature of knowledge sharing and construction. The data about the history project were gathered by various means in order to validate the findings of the case study. The results demonstrated that the level of the Web-based messages remained quite low. Also the use of the Web-based environment in terms of shared knowledge construction was rather weak. In comparison, different instruct…
FluDetWeb: an interactive web-based system for the early detection of the onset of influenza epidemics
2009
Abstract Background The early identification of influenza outbreaks has became a priority in public health practice. A large variety of statistical algorithms for the automated monitoring of influenza surveillance have been proposed, but most of them require not only a lot of computational effort but also operation of sometimes not-so-friendly software. Results In this paper, we introduce FluDetWeb, an implementation of a prospective influenza surveillance methodology based on a client-server architecture with a thin (web-based) client application design. Users can introduce and edit their own data consisting of a series of weekly influenza incidence rates. The system returns the probabilit…