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Density functional theory exchange-correlation energy

The pairwise interaction may be obtained using density functional theory. Let pA and pB be the density for individual A and B subsystems. In terms of density functional theory, the interaction energy EAB consists of correlation, kinetic energy, and exchange and electrostatic contributions, or... [Pg.204]

Gritsenko, O. V., Schipper, P. R. T., Baerends, E. J., 1997, Exchange and Correlation Energy in Density Functional Theory. Comparison of Accurate DFT Quantities With Traditional Hartree-Fock Based Ones and Generalized Gradient Approximations for the Molecules Li2, N2, F2 , J. Chem. Phys., 107, 5007. [Pg.289]

Wesolowski, T. A., Parisel, O., Ellinger, Y., Weber, J., 1997, Comparative Study of Benzene---X (X = 02, N2, CO) Complexes Using Density Functional Theory The Importance of an Accurate Exchange-Correlation Energy Density at High Reduced Density Gradients , J. Phys. Chem. A, 101, 7818. [Pg.304]

The density functional theory (DFT) [32] represents the major alternative to methods based on the Hartree-Fock formalism. In DFT, the focus is not in the wavefunction, but in the electron density. The total energy of an n-electron system can in all generality be expressed as a summation of four terms (equation 4). The first three terms, making reference to the noninteracting kinetic energy, the electron-nucleus Coulomb attraction and the electron-electron Coulomb repulsion, can be computed in a straightforward way. The practical problem of this method is the calculation of the fourth term Exc, the exchange-correlation term, for which the exact expression is not known. [Pg.7]


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Correlation energy

Correlation energy functions

Correlation function exchange

Density correlation

Density correlation function

Density functional theory correlation

Density functional theory correlation energy

Density functional theory energy function

Density functional theory exchange-correlation

Energy densiti

Energy density

Energy density functional theory

Energy density functionals

Energy exchanger

Energy exchanging

Exchange Correlation energy

Exchange correlation

Exchange correlation functional

Exchange density

Exchange energy

Exchange function

Exchange functionals

Exchange-correlation energy functional

Exchange-correlation energy functionals

Exchange-correlation energy, density functionals

Exchange-density functionals

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