نتایج جستجو برای: exchange correlation

تعداد نتایج: 573589  

2015
Stavros Degiannakis

The paper provides probability estimates of the state of the GDP growth. A regime-switching model defines the probability of the Greek GDP being in boom or recession. Then probit models extract the predictive information of a set of explanatory (economic and financial) variables regarding the state of the GDP growth. A contemporaneous, as well as a lagged, relationship between the explanatory v...

1998
Gerhard Klimeck Roger Lake Daniel K. Blanks

The effects of interface roughness scattering in a resonant-tunneling diode are examined with the selfconsistent Born and the multiple sequential scattering algorithm for various interface roughness correlation lengths. The effect of a self-consistent treatment of the scattering self-energies with the quantum charge and the electrostatic and exchange-correlation potentials is demonstrated. The ...

Journal: :The Journal of chemical physics 2014
Éric Brémond Juan Carlos Sancho-García Ángel José Pérez-Jiménez Carlo Adamo

A new approach stemming from the adiabatic-connection (AC) formalism is proposed to derive parameter-free double-hybrid (DH) exchange-correlation functionals. It is based on a quadratic form that models the integrand of the coupling parameter, whose components are chosen to satisfy several well-known limiting conditions. Its integration leads to DHs containing a single parameter controlling the...

Journal: :The Journal of biological chemistry 2010
Rachel L Britt Nami Haruta Shelley L Lusetti Sindhu Chitteni-Pattu Ross B Inman Michael M Cox

Disassembly of RecA protein subunits from a RecA filament has long been known to occur during DNA strand exchange, although its importance to this process has been controversial. An Escherichia coli RecA E38K/DeltaC17 double mutant protein displays a unique and pH-dependent mutational separation of DNA pairing and extended DNA strand exchange. Single strand DNA-dependent ATP hydrolysis is catal...

1998
A. Facco Bonetti E. Engel R. M. Dreizler

We analyze the gauge dependence of the relativistic electron gas correlation energy Ec resulting from the no-pair approximation. In particular, we evaluate the relativistic no-pair Lindhard function as the basic ingredient of the random-phase approximation ~RPA! for Ec . The resulting gauge-dependent no-pair RPA is compared with a gauge-invariant counterpart. The implications for relativistic d...

2008
Toshiyuki Takayanagi Kenta Takahashi Takashi Fujihara Masaru Sato

Various exchange and correlation functionals have been examined in density-functional calculations for obtaining reliable optimized structures for dicationic binuclear ruthenocenes bridged by an unsaturated compound, which has a characteristic fulvene-type structure. First, we have performed extensive calculations for ruthenocene (RuCp2) in D5h symmetry. It has been found that the Ru-Cp optimiz...

2015
Marwane El Alaoui

In this work, we use random matrix theory to analyze eigenvalues and see if there is a presence of pertinent information by using Marčenko–Pastur distribution. Thus, we study cross-correlation among stocks of Casablanca Stock Exchange. Moreover, we clean correlation matrix from noisy elements to see if the gap between predicted risk and realized risk would be reduced. We also analyze eigenvecto...

Journal: :Journal of chemical theory and computation 2014
Bastien Mussard Péter G Szalay János G Ángyán

Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional approximation for the short-range exchange-correlation energy with a Hartree-Fock-type long-range exchange and RPA long-range correlation. The RPA correlati...

A. Khaki Sedigh and C. Lucas, H. Khaloozadeh,

This paper employs a general non-linear analysis tool to analyse the nature of time series associated with the price (returns) of a particular company in Tehran Stock Exchange. It is shown that the behavior of the process associated with the price (returns) time-series of this company is weakly chaotic, and due to the non-random behavior of the process, short term prediction of stock price is p...

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