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Properties of Kinetic Energy Functional

The conventional approach to deriving new density functionals is to first make a list of the properties of the exact functional these properties then constrain the types of functionals that need to be considered. [Pg.11]

Most researchers choose to model not the total kinetic energy T[p] but only the Kohn-Sham piece TJp]. This is partly because accurate approximations to the correlation kinetic energy TJp] are already available from KS-DFT. In particular, most OF-DFT programs use the same energy expression that is used in Kohn-Sham, [Pg.11]

The other reason that researchers choose to approximate the Kohn-Sham kinetic energy is that this functional has simpler mathematical properties. For example, the Kohn-Sham kinetic energy is homogeneous of degree two with respect to coordinate scaling of the electron density  [Pg.11]

From this equation, one can derive the virial equation for the Kohn-Sham kinetic [Pg.11]

Modern Theoretical Chemistry Electronic Structure and Reactivity [Pg.12]


See other pages where Properties of Kinetic Energy Functional is mentioned: [Pg.11]   


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