Slides
Slides
Slides
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
Ab initio MD: CPMD<br />
• Adiaba4c separa4on <br />
– Nuclei evolve according to physical temperature (e.g. body temp. 310 K) <br />
– Electrons evolve according to fic44ous temperature (“cold electrons”) <br />
• Electronic subsystem will stay close to exact Born-‐Oppenheimer surface if kept at <br />
sufficiently low temperature <br />
– Decoupling nuclear and electronic mo4on <br />
• No overlap of power spectra – no energy transfer (“metastable”) <br />
Si 2 cell:<br />
Δt = 0.3 fs<br />
Μ = 300 a.u.<br />
t = 6.3 ps<br />
Electronic<br />
power spectrum<br />
Highest nuclear<br />
frequency
Change language