Search results for "extrapolation"
showing 10 items of 150 documents
Dynamics of Ising spin glasses far below the lower critical dimension: The one-dimensional case and small clusters
1985
The Glauber model is studied for symmetric distributions (±J and gaussian) of the nearest-neighbour interactionJ, including a magnetic field. For small clusters of spins (closed rings ofN bonds, withN≦7) the complex magnetic susceptibility χ(ω) and the time-dependent remanent magnetizationm(t) are found exactly for given bond configurations {Jij} by diagonalization of the Liouville operator; apart from the ±J model, the average over {Jij} must be done numerically by simple random sampling Monte Carlo. Nevertheless our accuracy is much better than corresponding dynamic Monte Carlo simulations, even if one considers the extrapolation toN→∞.
Scattering from concentration fluctuations in polymer blends: A monte carlo investigation
1989
The collective scattering function Scoll( $$\vec q$$ ), which describes light (neutron-, x-ray) scattering under wavevector $$\vec q$$ , is obtained from Monte Carlo simulations for a symmetrical polymer mixture. The polymers are modelled by self-avoiding walks ofN A=NB=N steps on a simple cubic lattice, where a fractionφ V of sites is left vacant, and an attractive energye occurs if two neighboring sites are taken by the same kind of monomer. Spinodal curves are estimated from linear extrapolation of S coll −1 (0) vs.e/k B T, whereT is the temperature. Also the single chain structure factor is obtained and the de Gennes random phase approximation (RPA) can thus be tested. Unexpectedly, str…
PHOTOMETRY OF STARS FOR ASTRONEGATIVES WITH A SINGLE EXPOSURE
2019
The paper discusses the construction of characteristic curves for various astronegatives with a single exposure. Particular attention is paid to the question of extrapolation of the characteristic curve for the region of the weakest stars in the absence of standards. A new method for constructing an individual characteristic curve for digitized films and plates in the UBVR system has been proposed and implemented. The processing of frames of digitized plates and films with sky areas is car- ried out using LINUX/MIDAS/ROMAFOT software tools. ROMAFOT application allows us to extract astro- metric rectangular coordinates X,Y and photometric char- acteristics such as instrumental photometric ma…
Accurate Nonlinear Optical Properties for Small Molecules
2006
During the last decade it became possible to calculate by quantum chemical ab initio methods not only static but also frequency-dependent properties with high accuracy. Today, the most important tools for such calculations are coupled cluster response methods in combination with systematic hierarchies of correlation consistent basis sets. Coupled cluster response methods combine a computationally efficient treatment of electron correlation with a qualitatively correct pole structure and frequency dispersion of the response functions. Both are improved systematically within a hierarchy of coupled cluster models. The present contribution reviews recent advances in the highly accurate calculat…
Alternating, all-trans polyenynes: Model compounds for poly(diacetylene)s with defined conjugation length
1994
The syntheses of polyenynes as model compounds for poly(diacetylene)s (PDAs) are described. Variation of properties (UV–VIS, Raman, NMR and bond geometries) as a function of the chain length was investigated. After extrapolation to infinite chain length these data were compared to those for PDAs. From UV–VIS spectra a value of λ = 551 nm (2.25 eV) was calculated corresponding to the electronic transition of a single polyenyne chain. This energy is located at the low energy end of a yellow PDA solution spectrum. From Raman scattering v(CC) = 2108–2128 cm−1 and v(CC) = 1505–1532 cm−1 were calculated after extrapolation. Similarly sp-C13C NMR data yielded a shift of δ = 100 ppm. These data are…
Comparison of parallel implementation of some multi-level Schwarz methods for singularly perturbed parabolic problems
1999
Abstract Parallel multi-level algorithms combining a time discretization and an overlapping domain decomposition technique are applied to the numerical solution of singularly perturbed parabolic problems. Two methods based on the Schwarz alternating procedure are considered: a two-level method with auxiliary “correcting” subproblems as well as a three-level method with auxiliary “predicting” and “correcting” subproblems. Moreover, modifications of the methods using time extrapolation on subdomain interfaces are investigated. The emphasis is given to the description of the algorithms as well as their computer realization on a distributed memory multiprocessor computer. Numerical experiments …
Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: Case Study of Sulfur-Containing Molecules of Astrochemical I…
2018
The accuracy of rotational parameters obtained from high-level quantum-chemical calculations is discussed for molecules containing second-row atoms. The main focus is on computed rotational constants for which two statistical analyses have been carried out. A first benchmark study concerns sulfur-bearing species and involves 15 molecules (for a total of 74 isotopologues). By comparing 15 different computational approaches, all of them based on the coupled-cluster singles and doubles approach (CCSD) augmented by a perturbative treatment of triple excitations, CCSD(T), we have analyzed the effects on computed rotational constants due to (i) extrapolation to the complete basis-set limit, (ii) …
The b-quark mass from non-perturbative Nf=2 Heavy Quark Effective Theory at O(1/mh)
2014
Abstract We report our final estimate of the b-quark mass from N f = 2 lattice QCD simulations using Heavy Quark Effective Theory non-perturbatively matched to QCD at O ( 1 / m h ) . Treating systematic and statistical errors in a conservative manner, we obtain m ¯ b MS ¯ ( 2 GeV ) = 4.88 ( 15 ) GeV after an extrapolation to the physical point.
New results on the spin structure function g1 of the proton and the deuteron from SMC
1998
Abstract New results from a measurement of the spin-dependent structure function g 1 p by the SMC are presented. A next-to-leading order QCD analysis of all published data is used to compute g 1 p at a fixed Q 2 of 10 GeV 2 . Two methods for the extrapolation towards x = 0 to determine the first moment are discussed. In both cases the violation of the Ellis-Jaffe sum rule is confirmed. Using the deuteron data in addition the Bjorken sum rule is tested.
Comparison between two strictly local QCD sum rules
1989
Two strictly local QCD sum rules, analytic extrapolation by conformal mapping and analytic continuation by duality, are developed and presented in full detail. They allow the extrapolation of the QCD amplitude to a single point near zero in the complex {ital q}{sup 2} plane. Being orthogonal to the usual QCD sum rules, they present a drastic enlargement of phenomenological applications. In addition, the stability of both methods is shown explicitly, a fact which makes them particularly reliable. The difference between the two methods is illustrated in connection with the determination of the hadronic ({ital g}{minus}2) factor of the muon. Their effectiveness is demonstrated in the calculati…