Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

Keyphrases

• Pair Density Functional Theory 100%
• Multi-configuration 100%
• Non-equilibrium Molecular Dynamics 100%
• CASPT2 60%
• Dynamic Simulation 20%
• Molecular Dynamics 20%
• Molecular Dynamics Simulation 20%
• Multireference 20%
• Second-order Perturbation Theory 20%
• Direct Dynamics 20%
• Dynamic Programming 20%
• Electronic Structure Methods 20%
• Active Space 20%
• Low Computational Complexity 20%
• Analytical Gradients 20%
• Ab Initio Molecular Dynamics 20%
• Thioaldehydes 20%
• SHARC 20%
• Complete Active Space 20%
• Intersystem Crossing 20%

Chemistry

• Molecular Dynamics 100%
• Density Functional Theory 100%
• Electronic State 20%
• k·p perturbation theory 20%
• Intersystem Crossing [Singlet->triplet] 20%
• Perturbation Theory 20%
• Molecular Dynamics Simulation 20%