Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Exchange-correlation potential Hartree-Fock theory

The exchange-correlation energy density can be split into two parts exchange component Ex n) and correlation component e Cn). The explicit expression for the exchange component is known from Hartree-Fock theory but the correlation component is known only numerically. Several parametrisations exist for the exchange-correlation energy and potential of a homogeneous gas system which can be used for the LDA calculations within DFT. [Pg.21]

It has recently been shown [ 12] that time-dependent or linear-response theory based on local exchange and correlation potentials is inconsistent in the pure exchange limit with the time-dependent Hartree-Fock theory (TDHF) of Dirac [13] and with the random-phase approximation (RPA) [14] including exchange. The DFT-based exchange-response kernel [15] is inconsistent with the structure of the second-quantized Hamiltonian. [Pg.8]

The difference between this Fock operator and the Hartree-Fock counterpart in Eq. (2.51) is only the exchange-correlation potential functional, Exc, which substitutes for the exchange operator in the Hartree-Eock operator. That is, in the electron-electron interaction potential, only the exchange operator is replaced with the approximate potential density functionals of the exchange interactions and electron correlations, while the remaining Coulomb operator, Jj, which is represented as the interaction of electron densities, is used as is. The point is that the electron correlations, which are incorporated as the interactions between electron configurations in wavefunction theories (see Sect. 3.3), are simply included... [Pg.83]


See other pages where Exchange-correlation potential Hartree-Fock theory is mentioned: [Pg.262]    [Pg.155]    [Pg.219]    [Pg.225]    [Pg.257]    [Pg.86]    [Pg.139]    [Pg.396]    [Pg.171]    [Pg.4]    [Pg.3]    [Pg.547]    [Pg.62]    [Pg.243]    [Pg.3]    [Pg.75]    [Pg.11]    [Pg.71]    [Pg.248]    [Pg.287]    [Pg.197]    [Pg.199]    [Pg.68]    [Pg.52]    [Pg.77]    [Pg.476]    [Pg.2]    [Pg.337]    [Pg.197]    [Pg.135]    [Pg.3]    [Pg.30]    [Pg.191]    [Pg.40]    [Pg.257]    [Pg.88]    [Pg.440]    [Pg.2]    [Pg.225]    [Pg.11]    [Pg.282]    [Pg.168]    [Pg.959]    [Pg.458]    [Pg.202]    [Pg.363]    [Pg.224]    [Pg.63]   
See also in sourсe #XX -- [ Pg.100 ]




SEARCH



Correlation potential

Exchange correlation

Exchange potential

Fock potential

Hartree Fock exchange-correlation

Hartree potential

Hartree theory

Hartree-Fock exchange potential

Hartree-Fock potential

Hartree-Fock theory

Hartree-Fock theory exchange potential

Potential theory

Theories potential theory

© 2024 chempedia.info