Example systems and results

 

In this section, the new methodology developed above is tested on model and realistic systems. The methods were implemented in the authors' simulation package PINY_MD [22].

• Cluster systems
  • Hartree and local pseudopotential energies: Model density
  • Electronic structure of neutral and charged atoms:
  • Electronic structure of neutral and charged molecules
• Cluster Ewald summation: Two Point charges
• Cluster Ewald summation: Sodium-ion Water clusters
• Surface systems
• Wire systems