Pseudopotential

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Comparison of a wavefunction in the Coulomb potential of the nucleus (blue) to the one in the pseudopotential (red). The real and the pseudo wavefunction and potentials match above a certain cutoff radius r_c.

In quantum mechanics, the pseudopotential formalism is an attempt to replace the complicated effects of the motion of the core (i.e. non-valence) electrons of an atom or ion and its nucleus with an effective potential, or pseudopotential, so that the Schrödinger equation contains a modified potential term instead of e.g. the Coulombic potential term normally found in the Schrödinger equation. By construction of this pseudopotential, the valence wavefunction generated is also guaranteed to be orthogonal to all the core states.

Two kinds of PPs are used, Norm-conserving PP and Ultrasoft PP.

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