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Search Results: 1 - 10 of 7689 matches for " Exchange-Correlation "
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Non Local Corrections to the Electronic Structure of Non Ideal Electron Gases: The Case of Graphene and Tyrosine  [PDF]
Yamila García, John Cuffe, Francesc Alzina, Clivia M. Sotomayor-Torres
Journal of Modern Physics (JMP) , 2013, DOI: 10.4236/jmp.2013.44074
Abstract:

We introduce a formal definition of a non local functional and show that the non local exchange-correlation potential functional, derived within Density-Functional Theory, is non local in the space of electronic densities. A previously developed non local exchange-correlation potential term, is introduced to approach the exact density-functional potential. With this approach, the electronic structure of the graphene surface and the tyrosine amino acid are calculated.

Use of Quantum Trajectories in Computational Molecular Bioscience  [PDF]
Burke Ritchie
Computational Molecular Bioscience (CMB) , 2014, DOI: 10.4236/cmb.2014.41002
Abstract:
A spin-dependent quantum trajectory methodology is outlined which achieves electron exchangecorrelation on an ab initio basis. The methodology is intended to give workers in electronic structure the same computational capability which has been available for decades in classical dynamics.
Electronic structure, chemical bond and thermal stability of hydrogen absorber Li2MgN2H2
Qiang Wang,YunGui Chen,ChaoLing Wu,MingDa Tao,JingGang Gai
Chinese Science Bulletin , 2009, DOI: 10.1007/s11434-008-0570-4
Abstract: The lowest total energy crystal structure of Li2MgN2H2 was identified by the first principle calculation with RPBE exchange-correlation function. Furthermore, the fine structure parameters of this crystal structure were calculated with PBE and PW91 exchange-correlation function. In a further step, the density of states, electron density, charge density difference on (0 0 1) plane and heat of formation of Li2MgN2H2 hydrogenation were computed with PW91 exchange-correlation function. Consequently, the electronic structures and chemical bonds in this compound were analyzed and discussed, and then the thermodynamic character of Li2MgN2H2 for hydrogen storage was evacuated.
Electronic structure, chemical bond and thermal stability of hydrogen absorber Li2MgN2H2

Qiang Wang,YunGui Chen,ChaoLing Wu,MingDa Tao,JingGang Gai,

科学通报(英文版) , 2009,
Abstract: The lowest total energy crystal structure of Li2MgN2H2 was identified by the first principle calculation with RPBE exchange-correlation function. Furthermore, the fine structure parameters of this crystal structure were calculated with PBE and PW91 exchange-correlation function. In a further step, the density of states, electron density, charge density difference on (0 0 1) plane and heat of formation of Li2MgN2H2 hydrogenation were computed with PW91 exchange-correlation function. Consequently, the electronic structures and chemical bonds in this compound were analyzed and discussed, and then the thermodynamic character of Li2MgN2H2 for hydrogen storage was evacuated.
Density Functionals of Chemical Bonding
Mihai V. Putz
International Journal of Molecular Sciences , 2008, DOI: 10.3390/ijms9061050
Abstract: The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals accompanied by electronic localization functions may provide a comprehensive description of the global-local levels electronic structures in general and of chemical bonds in special. Becke-Edgecombe and author’s Markovian electronic localization functions are discussed at atomic, molecular and solid state levels. Then, the analytical survey of the main workable kinetic, exchange, and correlation density functionals within local and gradient density approximations is undertaken. The hierarchy of various energy functionals is formulated by employing both the parabolic and statistical correlation degree of them with the electronegativity and chemical hardness indices by means of quantitative structure-property relationship (QSPR) analysis for basic atomic and molecular systems.
Density Functionals of Chemical Bonding
Mihai V. Putz
International Journal of Molecular Sciences , 2008,
Abstract: The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals accompanied by electronic localization functions may provide a comprehensive description of the global-local levels electronic structures in general and of chemical bonds in special. Becke-Edgecombe and author ¢ € s Markovian electronic localization functions are discussed at atomic, molecular and solid state levels. Then, the analytical survey of the main workable kinetic, exchange, and correlation density functionals within local and gradient density approximations is undertaken. The hierarchy of various energy functionals is formulated by employing both the parabolic and statistical correlation degree of them with the electronegativity and chemical hardness indices by means of quantitative structure-property relationship (QSPR) analysis for basic atomic and molecular systems.
Foreign Exchange Derivative Pricing with Stochastic Correlation  [PDF]
Topilista Nabirye, Philip Ngare, Joseph Mungatu
Journal of Mathematical Finance (JMF) , 2016, DOI: 10.4236/jmf.2016.65059
Abstract: Financial markets are known to be far from deterministic but stochastic and hence time dependent correlation tends to suit the markets. We price for European Options by using three dimensional assets under stochastic correlation. The pricing equations under constant correlation and stochastic correlation are derived numerically by using finite difference method called the Crank Nicolson method. We compare the pricing equations when the correlation is stochastic and constant by using real data from emerging financial markets, that is, exchange rates data for Kenya as the domestic currency and South Africa as the foreign currency. Pricing equation for the European option with stochastic correlation performed better than that with constant correlation.
Impact of Real Effective Exchange Rate on Inflation in Pakistan
Imrana Asad,Nisar Ahmad,Zakir Hussain
Asian Economic and Financial Review , 2012,
Abstract: The determination of inflation is widely debated all over the world. The macroeconomic variables namely: money supply, income velocity of circulation, real effective exchange rate and real income of the economy are the main affect of inflation. The objective of the study was to investigate the impact of real effective exchange rate on inflation in Pakistan. The time series data of real GDP, nominal GDP, real effective exchange rate, prices and money supply for the period of 1973 to 2007 was used in the study. It was concluded that the real effective exchange rate has impact upon inflation in Pakistan. The correlation matrix of the explanatory variables was calculated to establish the relationship among real effective exchange rate and with other variables. A positive and strong relationship between the real effective exchange rate and inflation was found.
The Liquidity of the Bucharest Stock Exchange (BSE) during the Financial Crisis
Liviu GEAMBA?U,Ion STANCU
Theoretical and Applied Economics , 2010,
Abstract: The paper presents the evolution of BSE during the financial crisis in 2008. The investors’ preferences for blue chips shares remained unchanged, there were traded the same shares in almost the same volumes. The shares’ prices are highly positive correlated, the reduce liquidity of BSE determine the investors’ preferences for liquid shares. The crisis determined a decrease in the transactions volume and value and in the number of shares traded, with major impact over the shares’ prices, possible due to emotion reaction of investors. BSE is still attractive, having low prices and high future possibility of increasing.
Nature of Exchange Rates Cyclicality in Central and Eastern European Countries
Daniel Stavárek
Journal of Economics, Business and Management , 2014, DOI: 10.7763/joebm.2014.v2.117
Abstract: This paper provides empirical evidence on relationship between cyclical components of real effective exchange rate (REER) and selected macroeconomic fundamentals that are frequently used in exchange rate determination models. The analysis focuses on ten Central and Eastern European countries over the period 1998-2011. Cross correlation is applied on quarterly, filtered and seasonally adjusted data. Correlation coefficients are usually sufficiently high if REER leads or lags the respective variable of more than two quarters. However, results on procyclicality, acyclicality or countercyclicality of exchange rates are ambiguous and differ across the analyzed countries. Level of the country’s openness does not significantly affect intensity of the relationship between REER and macroeconomic fundamentals.
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