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51.
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《Journal of computational chemistry》2017,38(17):1509-1514
We study the orbital‐dependence of three (parameter‐free) double‐hybrid density functionals, namely the PBE0‐DH, the PBE‐QIDH models, and the SOS1‐PBE‐QIDH spin‐opposite‐scaled variant of the latter. To do it, we feed all their energy terms with different sets of orbitals obtained previously from self‐consistent density functional theory calculations using several exchange‐correlation functionals (e.g., PBE, PBE0, PBEH&H), or directly with HF‐PBE orbitals, to see their effect on selected datasets for atomization and reaction energies, the latter proned to marked self‐interaction errors. We find that the PBE‐QIDH double‐hybrid model shows a great consistency, as the best results are always obtained for the set of orbitals corresponding to its hybrid scheme, which prompts us to recommend this model without any other fitting or reparameterization. © 2017 Wiley Periodicals, Inc. 相似文献
53.
Tak Kuen Siu 《Applied mathematics and computation》2010,216(11):3184-3190
In this article, we shall explore the state of art of stochastic flows to derive an exponential affine form of the bond price when the short rate process is governed by a Markovian regime-switching jump-diffusion version of the Vasicek model. We provide the flexibility that the market parameters, including the mean-reversion level, the volatility rate and the intensity of the jump component switch over time according to a continuous-time, finite-state Markov chain. The states of the chain may be interpreted as different states of an economy or different stages of a business cycle. We shall provide a representation for the exponential affine form of the bond price in terms of fundamental matrix solutions of linear matrix differential equations. 相似文献
54.
Nikolaos Halidias 《Journal of Mathematical Analysis and Applications》2002,276(1):13-27
In this paper we prove two existence theorems for elliptic problems with discontinuities. The first one is a noncoercive Dirichlet problem and the second one is a Neumann problem. We do not use the method of upper and lower solutions. For Neumann problems we assume that f is nondecreasing. We use the critical point theory for locally Lipschitz functionals. 相似文献
55.
指数分布场合下步进应力加速寿命试验的Bayes分析 总被引:5,自引:0,他引:5
张志华 《高校应用数学学报(A辑)》1997,(2):175-182
当寿命分布为指数分布时,本文给出了步进应力加速寿命试验的一种新的Bayes估计,为计算上的方便,本文还给出一种近似方法,数值例子表明,此方法简便可行。 相似文献
56.
A fluctuation theory for Markov chains on an ordered countable state space is developed, using ladder processes. These are shown to be Markov renewal processes. Results are given for the joint distribution of the extremum (maximum or minimum) and the first time the extremum is achieved. Also a new classification of the states of a Markov chain is suggested. Two examples are given. 相似文献
57.
The paper deals with the existence of solutions for a class of optimal design problems. The notion of relaxation of an integral functional with respect toG-convergence is introduced, and a general integral representation theorem is obtained for the relaxed functional. For a particular class of functionals, this integral representation is computed explicitly.This work has been realized in a National Research Project in Mathematics supported by the Ministero della Pubblica Istruzione (Italy). 相似文献
58.
59.
Manetti C Castro C Zbilut JP 《Journal of magnetic resonance (San Diego, Calif. : 1997)》2004,168(2):303-277
Determining the time constants and amplitudes of exponential decays from relaxation data is a common task in LF-NMR. In this communication, we present an application of the SLICING algorithm to evaluate its possibilities for solving this problem. The method, originally introduced to compare different samples, is applied here to analyse a single relaxation curve, using the embedding technique. To test this procedure, we acquired data sets from samples of liquids properly separated, and characterized by different relaxation times. The results show a good estimation of parameters, comparable with those obtained applying Marquardt's algorithm, when the components have sufficiently different relaxation times. 相似文献