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

Physics & Astronomy

• zero point energy 96%
• maintenance 78%
• trajectories 58%
• molecular dynamics 53%
• reaction products 16%
• energy distribution 13%
• dissociation 12%
• low frequencies 10%
• products 9%
• molecules 7%
• energy 4%

Chemical Compounds

• Zero Point Energy 100%
• Hamiltonian 85%
• Molecular Dynamics 54%
• Energy 14%
• Dissociation 10%
• Time 5%
• Molecule 5%