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Matrix-Based Quadratically Convergent SCF D-QCSCF

Density Matrix-Based Quadratically Convergent SCF (D-QCSCF) [Pg.55]

To minimize the energy functional (Eq. [115]) with respect to density changes [Pg.55]

For small changes Pa in the density P, terms higher than linear in the expansion can be discarded. We want to minimize the energy gradient of Eq. [132] as [Pg.55]

Neglecting all terms higher than linear and differentiating Eq. [132], we immediately arrive at the Newton-Raphson equation, which has to be solved iteratively to obtain the density update P  [Pg.56]

The term on the right-hand side of Eq. [134] is already known from the simple energy gradient (Eq.[117]) and the left-hand side can be calculated as [Pg.56]




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Base matrix

Convergence, SCF

D Matrices

Matrix quadratic

Quadratic

Quadratic convergence

Quadratically convergent

Quadratically convergent SCF

SCF

SCFs

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