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    Wyświetlanie 1-7 z 7
    Tytuł:
    Thermodynamics of Fcc Al Crystal from First Principles - Performance of Local Density and Generalized Gradient Approximations
    Autorzy:
    Scharoch, P.
    Peisert, J.
    Tatarczyk, K.
    Powiązania:
    https://bibliotekanauki.pl/articles/2047735.pdf
    Data publikacji:
    2007-09
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    65.40.-b
    63.20.Dj
    Opis:
    Phonon dispersion relations in fcc Al crystal were calculated from first principles using density functional perturbation theory, as implemented in ABINIT code. The results are compared with experimental data as well as with the results of previously done ab initio calculations based on the direct method. A slightly better agreement of density functional perturbation theory phonons with experiment can be observed. The ab initio phonon energies were used to evaluate the partition function of the crystal, using the Monkhorst-Pack integration scheme. The quasiharmonic approximation was applied to relate the temperature dependent part of the free energy to volume. The lattice constant dependence of phonon energies was found to be almost linear, so the second order polynomial was considered as sufficient to approximate the dependence. A few examples of thermodynamic characteristics were evaluated: isobaric specific heat, linear thermal expansion coefficient, isothermal bulk modulus, and compared with the experimental data. The calculation was done both in the local density and the generalized gradient approximations for the exchange-correlation energy. The agreement with the experimental data appears to be very satisfactory, although better in the local density approximation than in the generalized gradient approximation.
    Źródło:
    Acta Physica Polonica A; 2007, 112, 3; 513-521
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Bonding xenon on the surface of uranium dioxide single crystal
    Autorzy:
    Dąbrowski, L.
    Szuta, M.
    Powiązania:
    https://bibliotekanauki.pl/articles/147186.pdf
    Data publikacji:
    2013
    Wydawca:
    Instytut Chemii i Techniki Jądrowej
    Tematy:
    noble gases
    uranium dioxide
    chemical bond
    density functional theory (DFT)
    generalized gradient approximation (GGA)
    Opis:
    We present density functional theory (DFT) calculation results of xenon atom interaction with the surface of uranium dioxide single crystal. A pseudo-potential approach in the generalized gradient approximation (GGA) was applied using the ABINIT program package. It has been revealed that close to the surface a potential well is formed for xenon atom due to its interaction with the atoms of oxygen and uranium. Depth and shape of the well is the subject of “ab initio” calculations. The calculations were performed both for the case of oxygenic and metallic surfaces. It has been shown, that the potential well for the oxygenic surface is deeper than for the metallic surface.
    Źródło:
    Nukleonika; 2013, 58, 4; 453-458
    0029-5922
    1508-5791
    Pojawia się w:
    Nukleonika
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    A sufficient condition for optimality in nondifferentiable invex programming
    Autorzy:
    Antczak, T.
    Powiązania:
    https://bibliotekanauki.pl/articles/205838.pdf
    Data publikacji:
    2001
    Wydawca:
    Polska Akademia Nauk. Instytut Badań Systemowych PAN
    Tematy:
    funkcja półwypukła
    uogólniony gradient Clarka
    Clarke's generalized gradient
    invex function
    locally Lipschitz function
    semiconvex function
    Opis:
    In this paper sufficient optimality condition are established for a nonlinear programming problem without differentiability assumption on the data wherein Clarke's generalized gradient is used to define invexity.
    Źródło:
    Control and Cybernetics; 2001, 30, 4; 431-437
    0324-8569
    Pojawia się w:
    Control and Cybernetics
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Diffusion of helium in the perfect uranium and thorium dioxide single crystals
    Autorzy:
    Dąbrowski, L.
    Szuta, M.
    Powiązania:
    https://bibliotekanauki.pl/articles/147700.pdf
    Data publikacji:
    2013
    Wydawca:
    Instytut Chemii i Techniki Jądrowej
    Tematy:
    uranium
    thorium dioxide
    diffusion
    tunneling
    DFT+U
    generalized gradient approximation (GGA)
    potential barrier
    incorporated helium
    Opis:
    We present quantum-mechanical evaluation of helium diffusion coefficient in the crystalline UO2 and ThO2. Parameters assignment of Schrödinger’s equation were done using the crystal field potentials which were obtained applying the density functional theory (DFT). “Ab initio” calculations were performed using the Wien2k program package. To compute the unit cell parameters the 13 atom super-cell was chosen. Applying two-site model we evaluated the time for an over-barrier jump and diffusion of interstitial He. The obtained values for diffusion coefficient are compared with the experimentally obtained values and with the theoretical values of other authors. In addition, it is simultaneously shown that helium diffusion in these materials is a quantum diffusion.
    Źródło:
    Nukleonika; 2013, 58, 2; 295-300
    0029-5922
    1508-5791
    Pojawia się w:
    Nukleonika
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Random perturbation of the variable metric method for unconstrained nonsmooth nonconvex optimization
    Autorzy:
    El Mouatasim, A.
    Ellaia, R.
    Souza de Cursi, J. E.
    Powiązania:
    https://bibliotekanauki.pl/articles/908374.pdf
    Data publikacji:
    2006
    Wydawca:
    Uniwersytet Zielonogórski. Oficyna Wydawnicza
    Tematy:
    optymalizacja
    zaburzenie stochastyczne
    zaburzenie losowe
    nonconvex optimization
    stochastic perturbation
    variable metric method
    nonsmooth optimization
    generalized gradient
    Opis:
    We consider the global optimization of a nonsmooth (nondifferentiable) nonconvex real function. We introduce a variable metric descent method adapted to nonsmooth situations, which is modified by the incorporation of suitable random perturbations. Convergence to a global minimum is established and a simple method for the generation of suitable perturbations is introduced. An algorithm is proposed and numerical results are presented, showing that the method is computationally effective and stable.
    Źródło:
    International Journal of Applied Mathematics and Computer Science; 2006, 16, 4; 463-474
    1641-876X
    2083-8492
    Pojawia się w:
    International Journal of Applied Mathematics and Computer Science
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Generalized ordered linear regression with regularization
    Autorzy:
    Łęski, J.
    Henzel, N.
    Powiązania:
    https://bibliotekanauki.pl/articles/201591.pdf
    Data publikacji:
    2012
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    linear regression
    IRLS
    OWA
    conjugate gradient optimization
    robust methods
    Opis:
    Linear regression analysis has become a fundamental tool in experimental sciences. We propose a new method for parameter estimation in linear models. The 'Generalized Ordered Linear Regression with Regularization' (GOLRR) uses various loss functions (including the o-insensitive ones), ordered weighted averaging of the residuals, and regularization. The algorithm consists in solving a sequence of weighted quadratic minimization problems where the weights used for the next iteration depend not only on the values but also on the order of the model residuals obtained for the current iteration. Such regression problem may be transformed into the iterative reweighted least squares scenario. The conjugate gradient algorithm is used to minimize the proposed criterion function. Finally, numerical examples are given to demonstrate the validity of the method proposed.
    Źródło:
    Bulletin of the Polish Academy of Sciences. Technical Sciences; 2012, 60, 3; 481-489
    0239-7528
    Pojawia się w:
    Bulletin of the Polish Academy of Sciences. Technical Sciences
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-7 z 7

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