Extended Hamiltonian molecular dynamics: Semiclassical trajectories with improved maintenance of zero point energy

Keyphrases

• Molecular Dynamics 100%
• Semiclassical 100%
• Zero-point Energy 100%
• Molecular Dynamics Method 50%
• Dissociation 25%
• Quasi-classical Trajectory 25%
• Reaction Products 25%
• Energy Distribution 25%
• Classical Trajectories 25%
• Zero Point 25%
• Low-frequency Modes 25%
• High-frequency Mode 25%
• Energy Problem 25%
• Relative Translation 25%
• Classical Molecular Dynamics 25%
• Quartic Anharmonicity 25%
• Hénon-Heiles Hamiltonian 25%

Chemistry

• Molecular Dynamics 100%
• Zero Point Energy 100%
• Anharmonicity 16%