QM and DFT theoretical background¶

DFT¶

the DFT book from John R. Kitchin does a good job in showing common workflows using ASE
the CompMatPhys MOOC also introduces basic workflows and concepts
the teaching the theory in density functional theory school is a great way to review the theory of DFT (and already the first lecture discusses Levy’s constrained-search formulation which is rarely mentioned in classcial curricula).

the course by Alán Aspuru-Guzik is really good and also covers concepts like the Wigner function that are usually not taught in introductory-level courses.

The classic book in this field is probably the one written by Tannor: Introduction to Quantum Mechanics - A Time-Dependent Perspective
A bit more applied is Quantum Mechanics in Chemistry by Schatz and Ratner.
Peter Hamm wrote a practical summary of Mukamel’s book about nonlinear spectroscopy, which includes good information about the density picture and Feynman diagrams. It’s called Mukamel for dummies

Eric Heller has done some great work on the wavepacket picture (which is in my opinion on of the most intutive ways to understand spectra), his papers are usually quite well written:
- Guided Gaussian Wave Packets gives a nice overview of the anatomy of Gaussian wavepacket and methods beyond the TGA
- The orginal paper Time-dependent approach to semiclassical dynamics is also worth reading.
- A really nice connection to spectra (e.g. timescales in autocorrelation function and spectrum) is given in The Semiclassical Way to Molecular Spectroscopy