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Explicit components of the energy functional

2 Orbital functional theory 5.2.1 Explicit components of the energy functional [Pg.57]

The reference state T is a Slater determinant constructed as a normalized antisymmetrized product of N orthonormal spin-indexed orbital functions p, (r). The orbital energy functional E = To + Ec is to be made stationary, subject to the orbital orthonormality constraint (i j) = StJ, imposed by introducing a matrix of Lagrange multipliers. The variational condition is [Pg.58]




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Energy Components

Energy explicit functionals

Explicit functions

Explicitness

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