Node-less atomic wave functions, Pauli repulsion and systematic projector augmentation

Peter E. Blöchl; Clemens Först

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arXiv · 1210.5937

Node-less atomic wave functions, Pauli repulsion and systematic projector augmentation

Peter E. Blöchl·Clemens Först

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Abstract

A construction of node-less atomic orbitals and energy-dependent, node-reduced partial waves is presented, that contains the full information of the atomic eigenstates and that allows to represent the scattering properties in a transparent manner. By inverting the defining Schrödinger equation, the Pauli repulsion by the core electrons can be represented as effective potential. This construction also provides a description of the Pauli repulsion by an environment. Furthermore, the representation leads to a new systematic scheme for a projector augmentation. The relation to Slater orbitals is discussed.

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Peter E. Blöchl, Clemens Först. 2012-10-22. Node-less atomic wave functions, Pauli repulsion and systematic projector augmentation. https://arxiv.org/abs/1210.5937

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