1 / 52

Mr. Yinghua Wu

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. (model I). 2-dimensional (model I). 2-dimensional (model I). 2-dimensional (model I).

caroler
Download Presentation

Mr. Yinghua Wu

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  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

More Related