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Ab Initio Molecular Dynamics by Jürg Hutter, Dominik Marx

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6

Beyond norm-conserving pseudopotentials

6.1 Introduction

For the norm-conserving pseudopotentials introduced in Section 3.1.5 and discussed in detail in Section 4.2, the all-electron wave function gets replaced inside some core radius by a soft, nodeless, pseudo wave function. The crucial restriction, however, is that the pseudo wave function must have the same norm as the all-electron wave function within the chosen core radius; note that the pseudo and all-electron wave functions are identical outside the core radius. As shown previously, good transferability requires a core radius around the outermost maximum of the all-electron wave function, because only then are the charge distribution and moments of the all-electron wave function well ...

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