964 resultados para Hartree-Fock exchanges


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Futures trading in Commodities has three specific economic functions viz. price discovery, hedging and reduction in volatility. Natural rubber possesses all the specifications required for futures trading. Commodity futures trading in India attained momentum after the starting of national level commodity exchanges in 2003. The success of futures trading depends upon effective price risk management, price discovery and reduced volatility which in turn depends upon the volume of trading. In the case of rubber futures market, the volume of trading depends upon the extent of participation by market players like growers, dealers, manufacturers, rubber marketing co-operative societies and Rubber Producer’s Societies (RPS). The extent of participation by market players has a direct bearing on their awareness level and their perception about futures trading. In the light of the above facts and the review of literature available on rubber futures market, it is felt that a study on rubber futures market is necessary to fill the research gap, with specific focus on (1) the awareness and perception of rubber futures market participants viz. (i) rubber growers, (ii) dealers, (iii) rubber product manufacturers, (iv) rubber marketing co-operative societies and Rubber Producer’s Societies (RPS) about futures trading and (2) whether the rubber futures market is fulfilling the economic functions of futures market viz. hedging, reduction in volatility and price discovery or not. The study is confined to growers, dealers, rubber goods manufacturers, rubber marketing co-operative societies and RPS in Kerala. In order to achieve the stated objectives, the study utilized secondary data for the period from 2003 to 2013 from different published sources like bulletins, newsletters, circulars from NMCE, Reserve Bank of India (RBI), Warehousing Corporation and traders. The primary data required for this study were collected from rubber growers, rubber dealers, RPS & Rubber Marketing Co-operative Societies and rubber goods manufacturers in Kerala. Data pertaining to the awareness and perception of futures trading, participation in the futures trading, use of spot and futures prices and source of price information by dealers, farmers, manufacturers and cooperative societies also were collected. Statistical tools used for analysis include percentage, standard deviation, Chi-square test, Mann – Whitney U test, Kruskal Wallis test, Augmented Dickey – Fuller test statistic, t- statistic, Granger causality test, F- statistic, Johansen co – integration test, Trace statistic and Max –Eigen statistic. The study found that 71.5 per cent of the total hedges are effective and 28.5 per cent are ineffective for the period under study. It implies that futures market in rubber reduced the impact of price risks by approximately 71.5 per cent. Further, it is observed that, on 54.4 per cent occasions, the futures market exercised a stabilizing effect on the spot market, and on 45.6 per cent occasions futures trading exercised a destabilizing effect on the spot market. It implies that elasticity of expectation of futures market in rubber has a predominant stabilizing effect on spot prices. The market, as a whole, exhibits a bias in favour of long hedges. Spot price volatility of rubber during futures suspension period is more than that of the pre suspension period and post suspension period. There is a bi-directional association-ship or bi-directional causality or pair- wise causality between spot price and futures price of rubber. From the results of the hedging efficiency, spot price volatility, and price discovery, it can be concluded that rubber futures market fulfils all the economic functions expected from a commodity futures market. Thus in India, the future of rubber futures is Bright…!!!

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Die relativistische Multikonfigurations Dirac-Fock (MCDF) Methode ist gegenwärtig eines der am häufigsten benutzten Verfahren zur Berechnung der elektronischen Struktur und der Eigenschaften freier Atome. In diesem Verfahren werden die Wellenfunktionen ausgewählter atomarer Zustände als eine Linearkombination von sogenannten Konfigurationszuständen (CSF - Configuration State Functions) konstruiert, die in einem Teilraum des N-Elektronen Hilbert-Raumes eine (Vielteilchen-)Basis aufspannen. Die konkrete Konstruktion dieser Basis entscheidet letzlich über die Güte der Wellenfunktionen, die üblicherweise mit Hilfe einer Variation des Erwartungswertes zum no-pair Dirac-Coulomb Hamiltonoperators gewonnen werden. Mit Hilfe von MCDF Wellenfunktionen können die dominanten relativistischen und Korrelationseffekte in freien Atomen allgemein recht gut erfaßt und verstanden werden. Außer der instantanen Coulombabstoßung zwischen allen Elektronenpaaren werden dabei auch die relativistischen Korrekturen zur Elektron-Elektron Wechselwirkung, d.h. die magnetischen und Retardierungsbeiträge in der Wechselwirkung der Elektronen untereinander, die Ankopplung der Elektronen an das Strahlungsfeld sowie der Einfluß eines ausgedehnten Kernmodells erfaßt. Im Vergleich mit früheren MCDF Rechnungen werden in den in dieser Arbeit diskutierten Fallstudien Wellenfunktionsentwicklungen verwendet, die um 1-2 Größenordnungen aufwendiger sind und daher systematische Untersuchungen inzwischen auch an Atomen mit offenen d- und f-Schalen erlauben. Eine spontane Emission oder Absorption von Photonen kann bei freien Atomen theoretisch am einfachsten mit Hilfe von Übergangswahrscheinlichkeiten erfaßt werden. Solche Daten werden heute in vielen Forschungsbereichen benötigt, wobei neben den traditionellen Gebieten der Fusionsforschung und Astrophysik zunehmend auch neue Forschungsrichtungen (z.B. Nanostrukturforschung und Röntgenlithographie) zunehmend ins Blickfeld rücken. Um die Zuverlässigkeit unserer theoretischen Vorhersagen zu erhöhen, wurde in dieser Arbeit insbesondere die Relaxation der gebundenen Elektronendichte, die rechentechnisch einen deutlich größeren Aufwand erfordert, detailliert untersucht. Eine Berücksichtigung dieser Relaxationseffekte führt oftmals auch zu einer deutlich besseren Übereinstimmung mit experimentellen Werten, insbesondere für dn=1 Übergänge sowie für schwache und Interkombinationslinien, die innerhalb einer Hauptschale (dn=0) vorkommen. Unsere in den vergangenen Jahren verbesserten Rechnungen zu den Wellenfunktionen und Übergangswahrscheinlichkeiten zeigen deutlich den Fortschritt bei der Behandlung komplexer Atome. Gleichzeitig kann dieses neue Herangehen künftig aber auch auf (i) kompliziertere Schalensstrukturen, (ii) die Untersuchung von Zwei-Elektronen-ein-Photon (TEOP) Übergängen sowie (iii) auf eine Reihe weiterer atomarer Eigenschaften übertragen werden, die bekanntermaßen empflindlich von der Relaxation der Elektronendichte abhängen. Dies sind bspw. Augerzerfälle, die atomare Photoionisation oder auch strahlende und dielektronische Rekombinationsprozesse, die theoretisch bisher nur selten überhaupt in der Dirac-Fock Näherung betrachtet wurden.

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Within the independent particle model we solve the time-dependent single-particle equation using ab initio SCF-DIRAC-FOCK-SLATER wavefunctions as a basis. To reinstate the many-particle aspect of the collision system we use the inclusive probability formalism to answer experimental questions. As an example we show an application to the case of S{^15+} on Ar where experimental data on the K-K charge transfer are available for a wide range of impact energies from 4.7 to 90 MeV. Our molecular adiabatic calculations and the evaluation using the inclusive probability formalism show good results in the low energy range from 4.7 to 16 MeV impact energy.

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Using a crossed-beam apparatus with a double hemispherical electron spectrometer, we have studied the spectrum of electrons released in thermal energy ionizing collisions of metastable He^*(2^3S) atoms with ground state Yb(4f^14 6s^2 ^1S_0) atoms, thereby providing the first Penning electron spectrum of an atomic target with-4f-electrons. In contrast to the HeI (58.4nm) and NeI (73.6/74.4nm) photoelectron spectra of Yb, which show mainly 4f- and 6s-electron emission in about a 5:1 ratio, the He^*(2^3S) Penning electron spectrum is dominated by 6s-ionization, acoompnnied by some correlation- induced 6p-emission (8% Yb+( 4f^14 6p^2P) formation) and very little 4f-ionization (<_~ 2.5%). This astounding result is attributed to the electron exchange mechanism for He^*(2^3S) ionization and reflects the poor overlap of the target 4f-electron wavefunction with the 1s-hole of He^*(2^3S), as discussed on thc basis of Dirac-Fock wave functions for the Yb orbitals and through calculations of the partial ionization cross sections involving semiempirical complex potentiale. The presented case may be regarded as the elearest atomic example for the surface sensitivity of He^*(2^3S) Penning ionization observed so far.

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The electronic states of small AI_n (n = 2 - 8) clusters have been calculated with a relativistic ab-initio MOLCAO Dirac-Fock-Slater method using numerical atomic DFS wave-functions. The excitation energies were obtained from a ground state calculation of neutral clusters, and in addition from negative clusters charged by half an electron in order to account for part of the relaxation. These energies are compared with experimental photoelectron spectra.

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The time dependence of a heavy-ion-atom collision system is solved via a set of coupled channel equations using energy eigenvalues and matrix elements from a self-consistent field relativistic molecular many-electron Dirac-Fock-Slater calculation. Within this independent particle model we give a full many-particle interpretation by performing a small number of single-particle calculations. First results for the P(b) curves for the Ne K-hole excitation for the systems F{^8+} - Ne and F{^6+} - Ne as examples are discussed.

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The influence of the occupation of the single particle levels on the impact parameter dependent K - K charge transfer occuring in collisions of 90 keV Ne{^9+} on Ne was studied using coupled channel calculations. The energy eigenvalues and matrixelements for the single particle levels were taken from ab initio self consistent MO-LCAO-DIRAC-FOCK-SLATER calculations with occupation numbers corresponding to the single particle amplitudes given by the coupled channel calculations.

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We performed ab initio calculations of many particle inclusive probabilities for the scattering system 16 MeV-S{^16+} on Ar. The solution of the time-dependent DIRAC-FOCK-SLATER-equation is achieved via a set of coupled-channel equations with energy eigenvalues and matrix elements which are given by static SCF molecular many electron calculations.

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Calculations of the level width \gamma( L_1) and the f_12 and f_13 Coster-Kronig yields for atomic zinc have been performed with Dirac-Fock wave functions. For \gamma(L_1), a large deviation between theory and evaluated data exists. We include the incomplete orthogonality of the electron orbitals as well as the interchannel interaction of the decaying states. Orbital relaxation reduces the total rates in all groups of the electron-emission spectrum by about 10-20 %. Different, however, is the effect of the continuum interaction. The L_1-L_23X Coster-Kronig part of the spectrum is definitely reduced in its intensity, whereas the MM and MN spectra are slightly enhanced. This results in a reduction of Coster-Kronig yields, where for medium and heavy elements considerable discrepancies have been found in comparison to relativistic theory. Briefly, we discuss the consequences of our calculations for heavier elements.

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The potential energy curve of the system Ne-Ne is calculated for small internuclear distances from 0.005 to 3.0 au using a newly developed relativistic molecular Dirac-Fock-Slater code. A significant structure in the potential energy curve is found which leads to a nearly complete agreement with experimental differential elastic scattering cross sections. This demonstrates the presence of quasi-molecular effects in elastic ion-atom collisions at keV energies.

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Using the single-particle amplitudes from a 20-level coupled-channel calculation with ab initio relativistic self consistent LCAO-MO Dirac-Fock-Slater energy eigenvalues and matrix elements we calculate within the frame of the inclusive probability formalism impact-parameter-dependent K-hole transfer probabilities. As an example we show results for the heavy asymmetric collision system S{^15+} on Ar for impact energies from 4.7 to 16 MeV. The inclusive probability formalism which reinstates the many-particle aspect of the collision system permits a qualitative and quantitative agreement with the experiment which is not achieved by the single-particle picture.

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To evaluate single and double K-shell inclusive charge transfer probabilities in ion-atom collisions we solve the time-dependent Dirac equation. By expanding the timedependent wavefunction in a set of molecular basis states the time-dependent equation reduces to a set of coupled-channel equations. The energy eigenvalues and matrix elements are taken from self-consistent relativistic molecular many-electron Dirac-Fock-Slater calculations. We present many-electron inclusive probabilities for different final configurations as a function of impact parameter for single and double K-shell vacancy production in collisions of bare S on Ar.

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In contradiction to the prediction of the Periodic Table but in agreement with earlier suggestions by Brewer and Mann, the ground state configuration of atomic Lawrencium (Z = 103) will not be 7s^2 6d^2 D_3/2 but 7s^2 7p ^2p_1/2. The reason for this deviation from normal trends across the Periodic Table are strong relativistic effects on the outermost 7P_l/2 orbital. Multicontiguration Dirac-Fock calculations are reported for Lawrencium and analogous lighter atoms. These calculations include contributions from magnetic and retardation interactions and an estimation of quantum electrodynamic corrections.

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A review of relativistic atomic structure calculations is given with a emphasis on the Multiconfigurational-Dirac-Fock method. Its problems and deficiencies are discussed together with the contributions which go beyond the Dirac-Fock procedure.

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Relativistic multi-configuration Dirac Fock (MCDF) wavefunctions coupled to good angular momentum J have been calculated for low lying states of Ba I and Ba II. These wavefunctions are compared with semiempirical ones derived from experimental atomic energy levels. It is found that significantly better agreement is obtained when close configurations are included in the MCDF wavefunctions. Calculations of the electronic part of the field isotope shift lead to very good agreement with electronic factors derived from experimental data. Furthermore, the slopes of the lines in a King plot analysis of many of the optical lines are predicted accurately by these calculations. However, the MCDF wavefunctions seem not to be of sufficient accuracy to give agreement with the experimental magnetic dipole and electric quadrupole hyperfine structure constants.