Tuesday, October 23, 2012

1210.5937 (Peter E. Blöchl et al.)

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

Peter E. Blöchl, Clemens Först
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 Schr\"odinger 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.
View original: http://arxiv.org/abs/1210.5937

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