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Do We Know the Ground State Wave Function in Density Functional Theory

4 Do We Know the Ground State Wave Function in Density Functional Theory  [Pg.39]

From a purist theoretical point of view, there is one further important result hidden in the Levy constrained-search strategy it provides a unique, albeit only formal, route to extract the ground state wave function F, from the ground state density p0. This is anything but a trivial problem, since there are many antisymmetric N-electron wave functions that yield [Pg.39]

11 Even though the correct many electron wave function is not available inDFT, we will see in Section 5.3.3 that a related wave function exists, which can often be used for qualitative interpretation. [Pg.39]

Similarly, the constrained-search scheme, even though being very elegant in appearance and strong in formal power, is only of theoretical value and offers no solution to practical considerations. Simply, the program indicated in Section 4.3 cannot be realized - how would we ever be able to search through all wave functions Since this is obviously impossible, setting up the functional F[p] = min ( F T + Vee F is impossible, too. A second [Pg.40]




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Density functional theory, wave

Density functional theory, wave function

Density waves

Functional grounding

Functional state

Functions state function

Ground state functional

Ground state functions

Ground-state density

Ground-state density functional theory

Ground-state theory

Ground-state wave function

State density

State functions

The density

The ground state

Theories wave theory

Wave theory

Waves in

Waves, The

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