Physics, asked by Anonymous, 10 months ago

⁢<marquee\:behaviour=alternate>>⁢<font\:colour=blue>explain the steps of ab initios method

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Answered by Anonymous
5

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The simplest type of ab initio electronic structure calculation is the Hartree–Fock (HF) scheme, in which the instantaneous Coulombic electron-electron repulsion is not specifically taken into account. Only its average effect (mean field) is included in the calculation. This is a variational procedure; therefore, the obtained approximate energies, expressed in terms of the system's wave function, are always equal to or greater than the exact energy, and tend to a limiting value called the Hartree–Fock limit as the size of the basis is increased.

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Answered by Anonymous
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