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Advances in Multidimensional Quantum Dynamics: Methods and Applications

Explore cutting-edge methods and applications in multidimensional quantum dynamics, including 2-dimensional and 5-dimensional models, benchmark calculations, time-dependent wavepackets, and electron transfer phenomena in nanostructures. Discover how relaxed supercells, energy diagrams, and charge distributions play a crucial role in understanding photoexcitation and charge dynamics. This comprehensive guide, authored by experts from the Department of Chemistry at Yale University, offers valuable insights into the intricate world of quantum dynamics.

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Advances in Multidimensional Quantum Dynamics: Methods and Applications

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  1. Multidimensional Quantum Dynamics: Methods and Applications Yinghua Wu, Luis G.C. Rego and Victor S. Batista Department of Chemistry, Yale University Dr. Luis G.C. Rego Mr. Yinghua Wu

  2. (model I)

  3. 2-dimensional (model I)

  4. 2-dimensional (model I)

  5. 2-dimensional (model I)

  6. 2-dimensional (model I)

  7. 5-dimensional (model I)

  8. 5-dimensional (model I)

  9. 5-dimensional (model I)

  10. 5-dimensional (model I)

  11. 5-dimensional (model I)

  12. 5-dimensional (model I)

  13. 5-dimensional (model I)

  14. 10-dimensional (model I)

  15. (model II)

  16. 2-dimensional (model II)

  17. 2-dimensional (model II)

  18. 2-dimensional (model II)

  19. 2-dimensional (model II)

  20. 20-dimensional (model II)

  21. Benchmark calculation: 20-dimensional (model II)

  22. TS/SC-IVR Approach 157 nm

  23. Instantaneous Time-Dependent Wavepackets 2.42 fs 3.63 fs 31 2.42 fs 3.63 fs 40

  24. Survivial Amplitudes

  25. Total Photodissociation Cross Sections

  26. Partial Photodissociation Cross Sections 31

  27. Partial Photodissociation Cross Sections

  28. Partial Photodissociation Cross Sections

  29. Interfacial Electron Transfer in Sensitized TiO2 Nanostructures Rego, L.G.C. and Batista, V.S. J. Am. Chem. Soc.125, 7989 (2003) X:[-101] Z:[101] Y:[010]

  30. Relaxed Supercell and HOMO Electronic Density

  31. Density of States

  32. Energy Diagram Conduction Band Valence Band

  33. Charge Distribution at 2.5 fs after HOMO-LUMO photo-excitation

  34. LUMO Relaxation Dynamics

  35. Time-Dependent Survival Probability

  36. Distribution of Injected Charge X:[-101] Y:[010]

  37. LUMO+1 Relaxation Dynamics

  38. Time-Dependent Survival Probability

  39. Initial Positive Charge (hole) Distribution

  40. Positive Charge (hole) Distribution at 10 ps

  41. Time-Dependent Adsorbate Populations

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