标题： 无节点原子波函数，泡利排斥和系统投影增强 显示英文标题

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

摘要： 节点无关的原子轨道和能量相关的节点减少的部分波的构造被提出，该构造包含原子本征态的全部信息，并且能够以透明的方式表示散射特性。 通过反转定义的薛定谔方程，核心电子的泡利排斥可以表示为有效势。 该构造还提供了环境对泡利排斥的描述。 此外，该表示导致了一种新的投影增强系统方案。 讨论了与斯莱特轨道的关系。 显示英文摘要

摘要： 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.