Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics

Keyphrases

• Ab Initio Molecular Dynamics 100%
• Pseudopotential 100%
• Ultra-soft Pseudo-potential 100%
• Molecular Dynamics Simulation 50%
• Car-Parrinello 50%
• Ab Initio Molecular Dynamics Simulation 50%
• Transferability 50%
• Molecular O2 50%
• Plane Wave Basis 50%
• Molecular Vibration 50%
• Ultra-soft 50%

Chemistry

• Molecular Dynamics 100%
• Pseudopotential 100%
• Dioxygen 33%
• Molecular Vibration 33%
• Plane Wave 33%
• Molecular Dynamics Simulation 33%

Physics

• Molecular Dynamics 100%
• Pseudopotential 100%
• Plane Wave 33%