Search results for "ORM"

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…

Common fixed points of g-quasicontractions and related mappings in 0-complete partial metric spaces

2012

Abstract Common fixed point results are obtained in 0-complete partial metric spaces under various contractive conditions, including g-quasicontractions and mappings with a contractive iterate. In this way, several results obtained recently are generalized. Examples are provided when these results can be applied and neither corresponding metric results nor the results with the standard completeness assumption of the underlying partial metric space can. MSC:47H10, 54H25.

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.

NightShift: NMR shift inference by general hybrid model training - a framework for NMR chemical shift prediction

2013

Discrete spectral incoherent solitons in nonlinear media with noninstantaneous response

2011

International audience; We show theoretically that nonlinear optical media characterized by a finite response time may support the existence of discrete spectral incoherent solitons. The structure of the soliton consists of three incoherent spectral bands that propagate in frequency space toward the low-frequency components in a discrete fashion and with a constant velocity. Discrete spectral incoherent solitons do not exhibit a confinement in the space-time domain, but exclusively in the frequency domain. The kinetic theory describes in detail all the essential properties of discrete spectral incoherent solitons: A quantitative agreement has been obtained between simulations of the kinetic…

Global Lp -integrability of the derivative of a quasiconformal mapping

1988

Let f be a quasiconformal mapping of an open bounded set U in Rn into Rn . Then f′ belongs to Lp(U) for some p > n provided that f satisfies (a) U is a uniform domain and fU is a John domain or (b) f is quasisymmetric and U satisfies a metric plumpness condition.

On Whitham and Related Equations

2017

The aim of this paper is to study, via theoretical analysis and numerical simulations, the dynamics of Whitham and related equations. In particular, we establish rigorous bounds between solutions of the Whitham and Korteweg–de Vries equations and provide some insights into the dynamics of the Whitham equation in different regimes, some of them being outside the range of validity of the Whitham equation as a water waves model.

The uniform convergence of a double sequence of functions at a point and Korovkin-type approximation theorems

2020

Abstract In this paper, we introduce an interesting kind of convergence for a double sequence called the uniform convergence at a point. We give an example and demonstrate a Korovkin-type approximation theorem for a double sequence of functions using the uniform convergence at a point. Then we show that our result is stronger than the Korovkin theorem given by Volkov and present several graphs. Finally, in the last section, we compute the rate of convergence.

Efficient generation of restricted growth words

2013

A length n restricted growth word is a word w=w"1w"2...w"n over the set of integers where w"1=0 and each w"i, i>1, lies between 0 and the value of a word statistics of the prefix w"1w"2...w"i"-"1 of w, plus one. Restricted growth words simultaneously generalize combinatorial objects as restricted growth functions, staircase words and ascent or binary sequences. Here we give a generic generating algorithm for restricted growth words. It produces a Gray code and runs in constant average time provided that the corresponding statistics has some local properties.