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Imposing Orthogonality DFT Techniques

Traditionally, excited states have not been one of the strong points of DFT. This is due to the difficulty of ensuring orthogonality in the ground-state wave function when no wave functions are being used in the calculation. [Pg.218]

The easiest excited states to hnd using DFT techniques are those that are the [Pg.218]

See other pages where Imposing Orthogonality DFT Techniques is mentioned: [Pg.218]    [Pg.218]    [Pg.423]   


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