A cartographic-oriented model uses algebraic map operations to perform spatial analysis of medical data relative to the human body. A prototype system uses 3D visualization techniques to deliver analysis results. A prototype implementation suggests the model might provide the basis for a medical application tool that introduces new information insight. 相似文献
EPW (Electron–Phonon coupling using Wannier functions) is a program written in Fortran90 for calculating the electron–phonon coupling in periodic systems using density-functional perturbation theory and maximally localized Wannier functions. EPW can calculate electron–phonon interaction self-energies, electron–phonon spectral functions, and total as well as mode-resolved electron–phonon coupling strengths. The calculation of the electron–phonon coupling requires a very accurate sampling of electron–phonon scattering processes throughout the Brillouin zone, hence reliable calculations can be prohibitively time-consuming. EPW combines the Kohn–Sham electronic eigenstates and the vibrational eigenmodes provided by the Quantum ESPRESSO package (see Giannozzi et al., 2009 [1]) with the maximally localized Wannier functions provided by the wannier90 package (see Mostofi et al., 2008 [2]) in order to generate electron–phonon matrix elements on arbitrarily dense Brillouin zone grids using a generalized Fourier interpolation. This feature of EPW leads to fast and accurate calculations of the electron–phonon coupling, and enables the study of the electron–phonon coupling in large and complex systems.
Program summary
Program title: EPWCatalogue identifier: AEHA_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHA_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GNU Public LicenseNo. of lines in distributed program, including test data, etc.: 304 443No. of bytes in distributed program, including test data, etc.: 1 487 466Distribution format: tar.gzProgramming language: Fortran 90Computer: Any architecture with a Fortran 90 compilerOperating system: Any environment with a Fortran 90 compilerHas the code been vectorized or parallelized?: Yes, optimized for 1 to 64 processorsRAM: Heavily system dependent, as small as a few MBSupplementary material: A copy of the “EPW/examples” directory containing the phonon binary files can be downloadedClassification: 7External routines: MPI, Quantum-ESPRESSO package [1], BLAS, LAPACK, FFTW. (The necessary Blas, Lapack and FFTW routines are included in the Quantum-ESPRESSO package [1].)Nature of problem: The calculation of the electron–phonon coupling from first-principles requires a very accurate sampling of electron–phonon scattering processes throughout the Brillouin zone; hence reliable calculations can be prohibitively timeconsuming.Solution method: EPW makes use of a real-space formulation and combines the Kohn–Sham electronic eigenstates and the vibrational eigenmodes provided by the Quantum-ESPRESSO package with the maximally localized Wannier functions provided by the wannier90 package in order to generate electron–phonon matrix elements on arbitrarily dense Brillouin zone grids using a generalized Fourier interpolation.Running time: Single processor examples typically take 5–10 minutes.References:
[1]
P. Giannozzi, et al., J. Phys. Condens. Matter 21 (2009), 395502, http://www.quantum-espresso.org/.
Nominal terms generalise first-order terms by including abstraction and name swapping constructs. α-equivalence can be easily axiomatised using name swappings and a freshness relation, which makes the nominal approach well adapted to the specification of systems that involve binders. Nominal matching is matching modulo α-equivalence and has applications in programming languages, rewriting, and theorem proving. In this paper, we describe efficient algorithms to check the validity of equations involving binders and to solve matching problems modulo α-equivalence, using the nominal approach. 相似文献
Despite extensive research and practitioner literature on inter-organizational information systems (IOIS), our understanding of non-adoption still has some under-explored issues. This paper offers an explanation of non-adoption that focuses on the potential structural changes that IOIS adoption entails; in particular, we contend that the contradictions between the initial social structure and the structure enacted in the use of an IOIS can be a cause of non-adoption. This paper analyses adoption from a logic of opposition where non-adoption occurs because forces of transformation are offset by forces of persistence. Relying on the concepts of social structure, duality of structure, and structural contradiction from Structuration theory, we develop a framework that categorizes the underlying social structure where an IOIS is to be adopted, and formulate some theoretical propositions. From a practitioner perspective, this paper contends that the fact that IOIS management uncovers the contradictions in the social structure that result from IOIS adoption can help avoid dead ends. Accordingly, this framework, which can be used as a coarse-grained picture for anticipating adoption problems, can inform managers when devising an IOIS implementation strategy. 相似文献
Effects of multiple types of water use efficiency appliances on long term water savings and water use trend shifts were analyzed. The study group included senior and low income families in the urban areas of Miami-Dade County, Florida, USA. The participants in the study group experienced continuous and significant water savings within 3 years of the implementation of the water conservation incentives. Water savings were observed at approximately 200 l per household per day, which is about 31 % reduction in household water demand in comparison to the average residential water demand within the County. The water use profile of participants showed noticeable shifts over time in water demand frequency curves toward lower water consumption rates. The cost-saving analysis showed that adoption of multiple water efficiency appliances contributed to the highest annual monetary savings (i.e., high water savings and moderate product costs). Future conservation program planning efforts should take both water savings and product cost into account in order to achieve the greatest benefits. 相似文献
In this work, two medium Mn steels (5.8 and 5.7 wt pct Mn) were subjected to a quenching and partitioning (Q&P) treatment employing a partitioning temperature which corresponded to the start of austenite reverse transformation (ART). The influence of a 1.6 wt pct Ni addition in one of the steels and cycle parameters on austenite stability and mechanical properties was also studied. High contents of retained austenite were obtained in the lower quenching temperature (QT) condition, which at the same time resulted in a finer microstructure. The addition of Ni was effective in stabilizing higher contents of austenite. The partitioning of Mn and Ni from martensite into austenite was observed by TEM–EDS. The partitioning behaviour of Mn depended on the QT condition. The lower QT condition facilitated Mn enrichment of austenite laths during partitioning and stabilization of a higher content of austenite. The medium Mn steel containing Ni showed outstanding values of the product of tensile strength (TS) and total elongation (TEL) in the lower QT condition and a higher mechanical stability of the austenite.
The biosynthesis of the phenolic fraction of olive fruits during ripening and the transformations occurring in this moiety during virgin olive oil (VOO) extraction are discussed in this paper. The influence of agronomical factors that can significantly affect the phenolic profile of VOO is also discussed. Particularly, it is worth emphasizing the role of genetic factors, cultivation and climatic conditions such as water availability, atmospheric temperature, altitude, health status of the fruits, alternate bearing in the olive, and some processing factors such as crushing, malaxation time and temperature or volume of water added during milling. Among these parameters, special attention has been paid to genetic factors due to the high variability observed among Olea europaea genotypes for all recorded traits. In this context, interesting experimental results have been obtained with cultivated and wild olive trees, and also with segregating populations resulting from olive breeding programs. To the authors' knowledge, reviews evaluating the influence of the main factors that contribute to the profile of hydrophilic phenols have not been previously published. The discussion concerning olive breeding programs is a major and novel aspect to be emphasized considering recent trends to obtain new olive cultivars that confer better organoleptic properties and better quality to VOO. 相似文献