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Hybrid exchange density

B3LYP three-parameter hybrid exchange-correlation-density functional... [Pg.514]

B3LYP DFT method, Becke 3-parameter hybrid exchange with the Lee-Yang-Parr correlation functional DFT density functional theory... [Pg.34]

In Ref. [193] various non-hybrid and hybrid exchange-correlation potentials and suitable adiabatic local density approximations for the exchange-correlation kernel were... [Pg.1064]

Most of the remaining error in DFT calculations comes from the assumption that the so-called exchange holes are localized, which causes them to fail to connect adiabatically between the KS independent-electron reference system and the real molecule. As a cure, the exchange functional is modified so it incorporates a degree of the HF exchange density, which leads to hybrid HF/DFT methods, also known as adiabatic connection models. These functionals constitute the current stare of the art in the field of DFT calculations. [Pg.43]

A more complex set of functionals utilizes the electron density and its gradient. These are called gradient-corrected methods. There are also hybrid methods that combine functionals from other methods with pieces of a Hartree-Fock calculation, usually the exchange integrals. [Pg.43]


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See also in sourсe #XX -- [ Pg.175 ]




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Exchange density

Local spin-density approximations hybrid exchange functionals

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