Reading to get started…

Good books to grab if you want to study electronic structure theory:

The obvious one is Szabo & Ostlund (~7$ on ‘zon) although it’s nowadays quite antiquated.

If you can instead find Helgaker & Jorgenson’s book, I would read it instead.

To learn about Density Functional Theory, Burke’s free manifesto is good.

Of course electronic structure is just a drop in the bucket of science, and I have found these other books quite illuminating:

Tuckerman’s Stat. Mech

Tannor’s quantum dynamics textbook

Nitzan’s book about Condensed Phase Chemical Dynamics

Quantum Many-Body textbook of Fetter and Walecka (a cheap dover gem)

You won’t meet many students who have a mastery of all-of-the above textbooks, but each is very useful for it’s own reasons.

Good papers for all young theoretical chemists to read:

This is a by-no-means exhaustive, subjective list of seminal papers in the area of theoretical chemistry that I will add to slowly. Reading these papers is useful both for the subject of the paper, but also to see how genuinely transformational science is done. To students with a good background this list may seem silly, but to students just beginning it could be quite useful.



Transition state theory:


Parinello & Rahman:




Quantum Many-Body Problem:

The Failure of PT:





Becke’s functional ingredients: