Big Chemical Encyclopedia

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

Articles Figures Tables About

Hartree-exchange-correlation kernel

Here, is the unperturbed density, vxc the exchange-correlation potential and vion represents the atomic potential. K r,f) is the Hartree-exchange-correlation kernel, defined by ... [Pg.26]

On the other hand, functional derivatives of the Bethe-Salpeter equation allows to evaluate the nonlinear responses using the interaction kernels h only (which depend on the Hartree and exchange-correlation energies). The relations between the screened nonlinear responses and the bare ones are derived by using nonlinear PRF [32],... [Pg.358]

The many-body ground and excited states of a many-electron system are unknown hence, the exact linear and quadratic density-response functions are difficult to calculate. In the framework of time-dependent density functional theory (TDDFT) [46], the exact density-response functions are obtained from the knowledge of their noninteracting counterparts and the exchange-correlation (xc) kernel /xcCf, which equals the second functional derivative of the unknown xc energy functional ExcL i]- In the so-called time-dependent Hartree approximation or RPA, the xc kernel is simply taken to be zero. [Pg.251]

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]


See other pages where Hartree-exchange-correlation kernel is mentioned: [Pg.372]    [Pg.481]    [Pg.240]    [Pg.168]    [Pg.549]    [Pg.90]    [Pg.145]    [Pg.16]   
See also in sourсe #XX -- [ Pg.25 ]




SEARCH



Exchange correlation

Exchange-correlation kernel

© 2024 chempedia.info