First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem

Keyphrases

• First-principles 100%
• Non-adiabatic 100%
• Nonadiabatic Coupling 100%
• NWChem 100%
• Excited State Molecular Dynamics 100%
• Surface Hopping 66%
• Non-equilibrium Molecular Dynamics 66%
• Benzene 33%
• Photoexcitation 33%
• Computational Chemistry 33%
• Photoinduced 33%
• Spatial Localization 33%
• Potential Energy Surface 33%
• Born-Oppenheimer 33%
• Computational Simulation 33%
• Analytical Method 33%
• Energy Transfer 33%
• Quantum Transition 33%
• Time-dependent Density Functional Theory Calculation 33%
• Exciton 33%
• Time Derivative 33%
• Decoherence 33%
• Excited State Potential Energy Surfaces 33%
• Charge Separation 33%
• Population Decay 33%
• Internal Conversion 33%
• Ultrafast Decay 33%
• Transferred Charge 33%
• Exciton Dynamics 33%
• Fewest Switches Surface Hopping 33%
• Linear-response Time-dependent Density Functional Theory 33%
• Numerical Differentiation 33%
• High-level Framework 33%
• Distyrylbenzene 33%
• Photoinduced Dynamics 33%
• Conversion Energy 33%
• Trivial Unavoided Crossing 33%
• Decay Timescale 33%
• Analytical Differentiation 33%

Chemistry

• First Principle 100%
• Excited State 100%
• Molecular Dynamics 100%
• Potential Energy Surface 66%
• electronics 66%
• Energy Transfer 33%
• Time-Dependent Density Functional Theory 33%
• Computational Chemistry 33%
• Quantum Transition 33%
• Internal Conversion 33%
• Exciton 33%
• Density Functional Theory 33%
• Benzene 33%