Time Dependent Density Functional Theory + Tight Binding gradients – C.M. Aikens & S. Havenridge

Описание к видео Time Dependent Density Functional Theory + Tight Binding gradients – C.M. Aikens & S. Havenridge

TIMESTAMPS
00:00 Introduction of Christine M. Aitkens and Shana Havenridge
01:18 Background: Photoluminescence Applications
03:15 Intro TDDFT, Cassida equations
04:45 TDDFT+TB: Theory
05:52 TDDFT+TB: Application to metal nanoclusters
07:50 Dual Emission of Au14Cd(S-Adm)12
09:36 Derivation: Analytical Excited State Gradients for TDDFT+TB
17:22 TDDFT+TB Gradients in AMS2023
18:10 TDDFT+TB Gradients: Emission Energies Benchmarks
22:00 TDDFT+TB Gradients: Optimized S1 Geometries
23:12 Example: Au18(S-Adm)8(SbPh3)4Br2
32:54 Acknowledgements
34:16 Questions

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