Orbital chemistry, notions of spectroscopy (NMR, EPR, UV-Vis) --- for practical sessions. ... pitfalls of current functionals. 7. Modern functionals, TD-DFT and coâ¦
Density funtional theory (DFT) : 1st week 2010 Atosim & RCTF label
Prerequisites Basic mathematics notions (linear algebra) and group theory., (Very) basic notions of quantum mechanics and atomistic. Orbital chemistry, notions of spectroscopy (NMR, EPR, UV-Vis) --- for practical sessions.
Outline (3h30 of lecture) E. Dumont, ENSL 1. Reduced matrix theory : from Ψ to ρ 2. Expression of the energy using RDMs 3. Fundations of DFT : Hohenberg-Kohn and Kohn-Sham theorems 4. « Insights » (?) into the exchange—correlation functional 5. A Jacob’s Ladder : LD(S)A, GGA, meta-GGA, hybrid functionals, … 6. Technical aspects, performance and pitfalls of current functionals 7. Modern functionals, TD-DFT and co…
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provide a little background on measuring the error in functions. We briefly ..... that the area under the curve is approximately one by using the trapz func- tion.
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