نتایج جستجو برای: exchange correlation

تعداد نتایج: 573589  

1997
O. V. Gritsenko P. R. T. Schipper E. J. Baerends

The density functional definition of exchange and correlation differs from the traditional one. In order to calculate the density functional theory ~DFT!, quantities accurately, molecular Kohn–Sham ~KS! solutions have been obtained from ab initio wave functions for the homonuclear diatomic molecules Li2, N2, F2. These afford the construction of the KS determinant Cs and the calculation of its t...

The purpose of this study is to find an accurate estimate of the exchange rate-CPI relationship in Iran over the past three decades. The results of the Granger causality test in the frequency domain demonstrate a strong causation from the exchange rate to CPI especially in the long run. The results of the wavelet analysis show that in the currency crisis periods, the exchange rate-CPI correlati...

2002
Dieter Cremer Michael Filatov Victor Polo Elfi Kraka Sason Shaik

Multi-reference effects can be covered by density functional theory (DFT) either implicitly via the exchange-correlation functional or explicitly via the form of the Kohn-Sham wave function. With the help of the exchange hole it is shown that the self-interaction error of the exchange functional will mimic long-range electron correlation effects if restricted Kohn-Sham theory is used. Functiona...

2008
H. Moradi

In time-distance helioseismology, wave travel times are measured from the cross-correlation between Doppler velocities recorded at any two locations on the solar surface. However, one of the main uncertainties associated with such measurements is how to interpret observations made in regions of strong magnetic field. Isolating the effects of the magnetic field from thermal or soundspeed perturb...

Journal: :The Journal of chemical physics 2005
Julien Toulouse François Colonna Andreas Savin

We propose approximations which go beyond the local-density approximation for the short-range exchange and correlation density functionals appearing in a multideterminantal extension of the Kohn-Sham scheme. A first approximation consists of defining locally the range of the interaction in the correlation functional. Another approximation, more conventional, is based on a gradient expansion of ...

2013
Philippe Mueller Andreas Stathopoulos Andrea Vedolin

We provide novel evidence of priced correlation risk in the foreign exchange market. Currencies that perform badly (well) during periods of high exchange rate correlation have high (low) average returns. We also show that high (low) interest rate currencies have high (low) correlation risk exposure, providing a risk-based justification for the carry trade. To address our empirical findings, we ...

علی مختاری, , مرضیه میرفندرسکی, , هادی اکبرزاده, ,

  The electronic and structural properties of CaS are calculated using full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation energy. For both structures, NaCl structure (B1) and CsCl structure (B2), the obtained values for lattice parameters, Bulk modulus and its pres...

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