Search results for "Calculation Methods"
showing 10 items of 20 documents
Instantaneous hourly and daily radiation on tilted surfaces
1991
A simple model to evaluate the irradiance incident on tilted surfaces of various orientations is proposed in this paper. It is based on the knowledge of the monthly daily average values of global and diffuse radiation on horizontal surfaces and their distributions over a period of a day. These distributions are approximated by a modified Gaussian expression with two parameters, which take into account the morning-to-afternoon asymmetries. Integrating the irradiance over a period of an hour or a day, values of monthly hourly average and daily on variously oriented surfaces have been calculated for the locations of Barcelona, Genoa, and Montreal. The calculated values are generally in good ag…
Zeno dynamics and high-temperature master equations beyond secular approximation
2013
Complete positivity of a class of maps generated by master equations derived beyond the secular approximation is discussed. The connection between such class of evolutions and physical properties of the system is analyzed in depth. It is also shown that under suitable hypotheses a Zeno dynamics can be induced because of the high temperature of the bath.
Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene
1996
Algorithms for calculating singlet excitation energies in the coupled cluster singles and doubles (CCSD) model are discussed and an implementation of an atomic-integral direct algorithm is presented. Each excitation energy is calculated at a cost comparable to that of the CCSD ground-state energy. Singlet excitation energies are calculated for benzene using up to 432 basis functions. Basis-set effects of the order of 0.2 eV are observed when the basis is increased from augmented polarized valence double-zeta (aug-cc-pVDZ) to augmented polarized valence triple-zeta (aug-cc-pVTZ) quality. The correlation problem is examined by performing calculations in the hierarchy of coupled cluster models…
Dynamical heterogeneities in a supercooled Lennard-Jones liquid
1997
We present the results of a large scale molecular dynamics computer simulation study in which we investigate whether a supercooled Lennard-Jones liquid exhibits dynamical heterogeneities. We evaluate the non-Gaussian parameter for the self part of the van Hove correlation function and use it to identify ``mobile'' particles. We find that these particles form clusters whose size grows with decreasing temperature. We also find that the relaxation time of the mobile particles is significantly shorter than that of the bulk, and that this difference increases with decreasing temperature.
Reference interval of monocyte distribution width (MDW) in healthy blood donors.
2020
Abstract Background The aim of the study was to accurately establish the reference interval (RI) of monocyte distribution width (MDW) in healthy blood donors by the direct method using different statistical approaches. Methods MDW was measured in 486 subjects. RI of MDW was calculated by the non-parametric method, the robust method and, the Harrell-Davis bootstrap method and using different tests to identify potential outliers (Dixon-Reed and Tukey). Results Lower and upper reference limits of the RI calculated by the non-parametric method were, 16.22 (90%CI 15.78–16.47) – 23.15 (90%CI 22.80–24.10) (without outlier removal), and 16.44 (90%CI 16.21–16.67) – 22.99 (90%CI 22.33–23.22) (after o…
Microscopic and translationally-invariant calculations with tensor forces and tensor correlations
1999
In this paper we discuss an approach to the ab initio study of ground states of light nuclei using realistic forces. The method constructs trial variational wavefunctions by superimposing state-dependent translationally-invariant pair correlations on a state-independent Jastrow-correlated wavefunction, with very promising results.
Determining efficiency of cycloid reducers using different calculation methods
2019
Cycloid reducers are gear trains which can be classified as planetary transmissions. These transmissions have a very wide range of uses in industry in transporters, robots, satellites, etc. This research presents a comparative analysis of three analytical methods for determining cycloid drive efficiency. The paper explores every mathematically formulated method and compares them to experimental results from literature. The presented methods for determining efficiency have a common property, in that they all determine losses due to friction on the bearing cam surface of the shaft, the rollers of the central gear and the output rollers. The calculation of efficiency values is done for standar…
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations
2013
A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T)), with affordable pcS-2 basis set and corresponding complete basis set results, estimated from calculations with the family of polarization-consistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and shieldings obtained with the significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected set of 37 calculation methods. It was possible to formulate a practical approach o…
Progress in the benchmark exercise for analyzing the lithiate breeder pebble bed thermo-mechanical behaviour
2006
The Helium Cooled Pebble Bed (HCPB) Blanket is one of the reference concepts for the European Breeding Blanket Programme for DEMO. In the reference blanket module, alternate layers of lithiated ceramics and beryllium pebbles act, respectively, as tritium breeder and neutron multiplier. The thermo-mechanical behaviour of both the pebble beds and their performances in reactor relevant conditions are also dependent on the pebble size and cell geometries (bed thickness, pebble packing factor, bed thermal conductivity). Therefore, in the EU Fusion Technology Programme, several out-of-pile experimental test campaigns have been performed to determine these behaviours. Theoretical calculations have…
S-matrix formulation of mesoscopic systems and evanescent modes.
2009
The Landauer-Butikker formalism is an important formalism to study mesoscopic systems. Its validity for linear transport is well established theoretically as well as experimentally. Akkermans et al [Phys. Rev. Lett. {\bf 66}, 76 (1991)] had shown that the formalism can be extended to study thermodynamic properties like persistent currents. It was earlier verified for simple one dimensional systems. We study this formula very carefully and conclude that it requires reinterpretation in quasi one dimension. This is essentially because of the presence of evanescent modes in quasi one dimension.