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

Mr. Yinghua Wu

Multidimensional Quantum Dynamics: Methods and Applications

Yinghua Wu, Luis G.C. Rego and Victor S. BatistaDepartment of Chemistry, Yale University

Dr. Luis G.C. Rego

(model I)

2-dimensional (model I)

2-dimensional (model I)

2-dimensional (model I)

2-dimensional (model I)

5-dimensional (model I)

5-dimensional (model I)

5-dimensional (model I)

5-dimensional (model I)

5-dimensional (model I)

5-dimensional (model I)

5-dimensional (model I)

10-dimensional (model I)

(model II)

2-dimensional (model II)

2-dimensional (model II)

2-dimensional (model II)

2-dimensional (model II)

20-dimensional (model II)

20-dimensional (model II)

Benchmark calculation:

157 nm

TS/SC-IVR Approach

2.42 fs

2.42 fs

3.63 fs

3.63 fs

31

40

Instantaneous Time-Dependent Wavepackets

Survivial Amplitudes

Total Photodissociation Cross Sections

31

Partial Photodissociation Cross Sections

Partial Photodissociation Cross Sections

Partial Photodissociation Cross Sections

Interfacial Electron Transfer in Sensitized TiO2 Nanostructures

Rego, L.G.C. and Batista, V.S. J. Am. Chem. Soc.125, 7989 (2003)

X:[-101]

Y:[010]

Z:[101]

Relaxed Supercell and HOMO Electronic Density

Density of States

Energy Diagram

Conduction Band

Valence Band

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

LUMO Relaxation Dynamics

Time-Dependent Survival Probability

X:[-101]

Y:[010]

Distribution of Injected Charge

LUMO+1 Relaxation Dynamics

Time-Dependent Survival Probability

Initial Positive Charge (hole) Distribution

Positive Charge (hole) Distribution at 10 ps

Time-Dependent Adsorbate Populations

Correlation between the Time-Dependent Adsorbate Populations and Adsorbate-Nanostructure Separation

Influence of a train of 2-pi pulses at intervals of 600 fs