Search results for "Theory"
showing 10 items of 24627 documents
Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.
2018
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in comp…
Variable time amplitude amplification and quantum algorithms for linear algebra problems
2012
Quantum amplitude amplification is a method of increasing a success probability of an algorithm from a small epsilon>0 to Theta(1) with less repetitions than classically. In this paper, we generalize quantum amplitude amplification to the case when parts of the algorithm that is being amplified stop at different times. We then apply the new variable time amplitude amplification to give two new quantum algorithms for linear algebra problems. Our first algorithm is an improvement of Harrow et al. algorithm for solving systems of linear equations. We improve the running time of the algorithm from O(k^2 log N) to O(k log^3 k log N) where k is the condition number of the system of equations. …
FO^2 with one transitive relation is decidable
2013
We show that the satisfiability problem for the two-variable first-order logic, FO^2, over transitive structures when only one relation is required to be transitive, is decidable. The result is optimal, as FO^2 over structures with two transitive relations, or with one transitive and one equivalence relation, are known to be undecidable, so in fact, our result completes the classification of FO^2-logics over transitive structures with respect to decidability. We show that the satisfiability problem is in 2-NExpTime. Decidability of the finite satisfiability problem remains open.
Virtual Element Method: Micro-Mechanics Applications
2019
In this contribution we present an application of the lowest order Virtual Element Method (VEM) to the problem of material computational homogenization. Material homogenization allows retrieving material properties through suitable volume averaging procedures, starting from a detailed representation of the micro-constituents of the considered material. The representation of such microstructure constitutes a remarkable effort in terms of data/mesh preparation, especially when there is not evident microstructural regularity. For such a reason, computational micromechanics may represent a challenging benchmark for showing the potential of VEM. In this contribution, polycrystalline materials ar…
On two questions from the Kourovka Notebook
2018
Abstract The aim of this paper is to give answers to some questions concerning intersections of system normalisers and prefrattini subgroups of finite soluble groups raised by the third author, Shemetkov and Vasil'ev in the Kourovka Notebook [10] . Our approach depends on results on regular orbits and it can be also used to extend a result of Mann [9] concerning intersections of injectors associated to Fitting classes.
On asymptotic behavior of solutions to higher-order sublinear Emden–Fowler delay differential equations
2017
Abstract We study asymptotic behavior of solutions to a class of higher-order sublinear Emden–Fowler delay differential equations. Our theorems improve several results reported recently in the literature. Two examples are provided to illustrate the importance and advantages of new criteria.
F-contractions of Hardy–Rogers-type and application to multistage decision
2016
We prove fixed point theorems for F-contractions of Hardy–Rogers type involving self-mappings defined on metric spaces and ordered metric spaces. An example and an application to multistage decision processes are given to show the usability of the obtained theorems.
On two classes of finite supersoluble groups
2017
ABSTRACTLet ℨ be a complete set of Sylow subgroups of a finite group G, that is, a set composed of a Sylow p-subgroup of G for each p dividing the order of G. A subgroup H of G is called ℨ-S-semipermutable if H permutes with every Sylow p-subgroup of G in ℨ for all p∉π(H); H is said to be ℨ-S-seminormal if it is normalized by every Sylow p-subgroup of G in ℨ for all p∉π(H). The main aim of this paper is to characterize the ℨ-MS-groups, or groups G in which the maximal subgroups of every Sylow subgroup in ℨ are ℨ-S-semipermutable in G and the ℨ-MSN-groups, or groups in which the maximal subgroups of every Sylow subgroup in ℨ are ℨ-S-seminormal in G.
A comprehensive probabilistic analysis of approximate SIR‐type epidemiological models via full randomized discrete‐time Markov chain formulation with…
2020
Spanish Ministerio de Economia y Competitividad, Grant/Award Number: MTM2017-89664-P; Generalitat Valenciana, Grant/Award Number: APOSTD/2019/128; Ministerio de Economia y Competitividad, Grant/Award Number: MTM2017-89664-P
A singularly perturbed Kirchhoff problem revisited
2020
Abstract In this paper, we revisit the singularly perturbation problem (0.1) − ( ϵ 2 a + ϵ b ∫ R 3 | ∇ u | 2 ) Δ u + V ( x ) u = | u | p − 1 u in R 3 , where a , b , ϵ > 0 , 1 p 5 are constants and V is a potential function. First we establish the uniqueness and nondegeneracy of positive solutions to the limiting Kirchhoff problem − ( a + b ∫ R 3 | ∇ u | 2 ) Δ u + u = | u | p − 1 u in R 3 . Then, combining this nondegeneracy result and Lyapunov-Schmidt reduction method, we derive the existence of solutions to (0.1) for ϵ > 0 sufficiently small. Finally, we establish a local uniqueness result for such derived solutions using this nondegeneracy result and a type of local Pohozaev identity.