Some new properties of the Riesz probability distribution

The Riesz probability distribution on any symmetric cone and, in particular, on the cone of positive definite symmetric matrices represents an important generalization of the Wishart and of the matrix gamma distributions containing them as particular examples. The present paper is a continuation of the investigation of the properties of this probability distribution. We first establish a property of invariance of this probability distributions by a subgroup of the orthogonal group. We then show that the Pierce components of a Riesz random variable are independent, and we determine their probability distributions. Some moments and some useful expectations related to the Riesz probability distribution are also calculated. Copyright © 2017 John Wiley & Sons, Ltd.     

The q-difference Noether problem for complex reflection groups and quantum OGZ algebras

For any complex reflection group G = G(m,p,n), we prove that the G-invariants of the division ring of fractions of the n:th tensor power of the quantum plane is a quantum Weyl field and give explicit parameters for this quantum Weyl field. This shows that the q-difference Noether problem has a positive solution for such groups, generalizing previous work by Futorny and the author [10 Futorny, V., Hartwig, J. T. (2014). Solution to a q-difference Noether problem and the quantum Gelfand–Kirillov conjecture for 𝔤𝔩_N. Math. Z. 276(1–2):1–37. [Google Scholar]]. Moreover, the new result is simultaneously a q-deformation of the classical commutative case and of the Weyl algebra case recently obtained by Eshmatov et al. [8 Eshmatov, F., Futorny, V., Ovsienko, S., Fernando Schwarz, J. (2015). Noncommutative Noether’s Problem for Complex Reflection Groups. Available at: http://arxiv.org/abs/1505.05626 [Google Scholar]].

Second, we introduce a new family of algebras called quantum OGZ algebras. They are natural quantizations of the OGZ algebras introduced by Mazorchuk [18 Mazorchuk, V. (1999). Orthogonal Gelfand-Zetlin algebras, I. Beiträge Algebra Geom. 40(2):399–415. [Google Scholar]] originating in the classical Gelfand–Tsetlin formulas. Special cases of quantum OGZ algebras include the quantized enveloping algebra of 𝔤𝔩_n and quantized Heisenberg algebras. We show that any quantum OGZ algebra can be naturally realized as a Galois ring in the sense of Futorny-Ovsienko [11 Futorny, V., Ovsienko, S. (2010). Galois orders in skew monoid rings. J. Algebra 324:598–630.[Crossref], [Web of Science ®] , [Google Scholar]], with symmetry group being a direct product of complex reflection groups G(m,p,r_k).

Finally, using these results, we prove that the quantum OGZ algebras satisfy the quantum Gelfand–Kirillov conjecture by explicitly computing their division ring of fractions.     

Classification of relation types of Ore extensions of dimension 5

To study AS-regular algebras of dimension 5, we consider dimension 5 graded iterated Ore extensions generated in degree one. We classify the possible degrees of relations and structure of the free resolution for extensions with 3 and 4 generators. We show that every known type of algebra of dimension 5 can be realized by an Ore extension and we consider which of these types cannot be realized by an enveloping algebra.     

Robust barrier option pricing by frame projection under exponential Lévy dynamics

We present an efficient method for robustly pricing discretely monitored barrier and occupation time derivatives under exponential Lévy models. This includes ordinary barrier options, as well as (resetting) Parisian options, delayed barrier options (also known as cumulative Parisian or Parasian options), fader options and step options (soft-barriers), all with single and double barriers, which have yet to be priced with more general Lévy processes, including KoBoL (CGMY), Merton’s jump diffusion and NIG. The method’s efficiency is derived in part from the use of frame-projected transition densities, which transform the problem into the Fourier domain and accelerate the convergence of intermediate expectations. Moreover, these expectations are approximated by Toeplitz matrix-vector multiplications, resulting in a fast implementation. We devise an augmentation approach that contributes to the method’s robustness, adding protection against mis-specifying a proper truncation support of the transition density. Theoretical convergence is verified by a series of numerical experiments which demonstrate the method’s efficiency and accuracy.     

Similarity and parameterizations of dilations of pairs of dual group frames in Hilbert spaces

In this paper, firstly, in order to establish our main techniques we give a direct proof for the existence of the dilations for pairs of dual group frames. Then we focus on proving the uniqueness of such dilations in certain sense of similarity and giving an operator parameterization of the dilations of all pairs of dual group frames for a given group frame. We show that the operators which transform different dilations are of special structured lower triangular.     

Benchmarking of density functionals for the kinetics and thermodynamics of the hydrolysis of glycosidic bonds catalyzed by glycosidases

In recent years, there has been an increased interest in understanding the enzymatic mechanism of glycosidases resorting mostly to DFT and DFT/MM calculations. However, the performance of density functionals (DFs) is well known to be system and property dependent. Trends drawn from general studies, despite important to evaluate the quality of the DFs and to pave the way for the development of new DFs, may be misleading when applied to a single specific system/property. To overcome this issue, we carried out a benchmarking study of 40 DFs applied to the geometry optimization and to the electronic barrier height (E _Barrier) and electronic energy of reaction (E _R) of prototypical glycosidase‐catalyzed reactions. Additionally, we report calculations with SCC‐DFTB and four semiempirical MO methods applied to the same problem. We have used a universal molecular model for retaining glycosidases, comprising only a 22‐atoms system that mimics the active site and substrate. High accuracy reference geometries and energies were calculated at the CCSD(T)/CBS//MP2/aug‐cc‐pVTZ level of theory. Most DFs reproduce the reference geometries extremely well, with mean unsigned errors (MUE) smaller than 0.05 Å for bond lengths and 3° for bond angles. Among the DFs, wB97X‐D, CAM‐B3LYP, B3P86, and PBE1PBE have the best performance in geometry optimizations (MUE = 0.02 Å). Conversely, semiempirical MO and SCC‐DFTB methods yielded less accurate geometries (MUE between 0.09 and 0.17 Å). The inclusion of D3 correction has a small, but still relevant, influence in the geometry predicted by some DFs. Regarding E _Barrier, 11 DFs (MPW1B95, CAM‐B3LYP, M06 ‐ 2X, PBE1PBE, wB97X ‐ D, B1B95, BMK, MN12 – SX, M05, M06, and M11) presented errors below 1 kcal.mol^?1, in relation to the reference energy. Most of these functionals belong to the family of hybrid functionals (H‐GGA, HH‐GGA, and HM‐GGA), which shows a positive influence of HF exchange in the determination of E _Barrier. The inclusion of D3 correction has not affected significantly the E _Barrier and E _R. The use of geometries at the accurate but expensive MP2/aug‐cc‐pVTZ level of theory has a small, albeit not insignificant, influence in the E _Barrier when compared with energies calculated with geometries determined with the DFs (usually a few tenths of kcal.mol^?1, with exceptions). In general, semiempirical MO methods and DFTB are associated with larger errors in the determination of E _Barrier, with unsigned errors from 6.9 to 24.7 kcal.mol^?1.     

Density functional evaluation and a feasibility study of intramolecular thione–thiol tautomerization

Performance of various density functionals for use in geometry and energetics calculation of thiocarbonyl systems is evaluated. The three biologically significant systems such as 2‐methyl‐3‐thiosemicarbazide, 1‐acetyl‐2‐thiohydantoin and bornane‐2‐thione are selected for the geometry analysis. Energy of tautomerization of thioacetone and enthalpy of formation of 2‐thiohydantoin are considered for analyzing the performance in energetics. Minnesota functionals such as M05‐2X, M06‐2X and range separated hybrid functional wB97 give best results in both geometry and energetics calculations. Studies on basis set effect showed reliable performance by 6‐31 + G* and 6‐31++G** over higher basis sets. Feasibility of tautomerization in the aforementioned thiones has been investigated using the best performing density functionals. The proposed thione–thiol tautomerization step during PPC‐DC catalyzed decarboxylation reaction has also been investigated and the computed high energy barrier shows less feasibility of the reaction.     

Weighted Sobolev theorem in Lebesgue spaces with variable exponent

For the Riesz potential operator Iα there are proved weighted estimates

     

On the sequential order continuity of the <Emphasis Type="Italic">C</Emphasis>(<Emphasis Type="Italic">K</Emphasis>)-space

As shown in [1], for each compact Hausdorff space K without isolated points, there exists a compact Hausdorff P′-space X but not an F-space such that C(K) is isometrically Riesz isomorphic to a Riesz subspace of C(X). The proof is technical and depends heavily on some representation theorems. In this paper we give a simple and direct proof without any assumptions on isolated points. Some generalizations of these results are mentioned.