Approximating the Pauli Potential in Bound Coulomb Systems |
| |
| Authors: | Kati Finzel |
| |
| Affiliation: | Department of Physics, Chemistry and Biology (IFM), Link?ping University, Link?ping, Sweden |
| |
| Abstract: | It is shown that the Pauli potential in bound Coulomb systems can in good approximation be composed from the corresponding atomic fragments. This provides a simple and fast procedure how to generate the Pauli potential in bound systems, which is needed to perform an orbital‐free density functional calculation. The method is applicable to molecules and solids. © 2016 Wiley Periodicals, Inc. |
| |
| Keywords: | atomic shell structure Pauli potential |
|
|
