================================== QM and DFT theoretical background ================================== DFT --- Online Resources ```````````````` * 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). Articles ```````` * `Kieron Burke `_ is a great teacher, his `ABC of DFT `_ is particulary useful. QM (general) ------------- Online Resources ````````````````` * 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. Time dependent QM ----------------- Books ````` * 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 `_ Interesting papers `````````````````` * `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 `_