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Density Functional Theory

hubert_valencia
New Contributor III
1 3 1,342

Density functional theory (DFT) is a powerful technique used in theoretical chemistry (and physics) that unfortunately can be quite difficult to explain.

A short (yet complete) introduction to DFT is given by Klaus Capelle as a very nice, freely accessible, educational material.

https://arxiv.org/abs/cond-mat/0211443

It also happen to be one of my favorite teaching material!

Any noteworthy educational contents about theoretical chemistry? Please let us know!

3 Comments
AEKuzya
New Contributor II

Thank you for giving this nice and interesting reference. 🙂

davidshobe
New Contributor II

Does this article discuss the all-important question of which density functional to choose for a project?

Things were so much simpler when everyone believed in B3LYP. 🙂

hubert_valencia
New Contributor III

What do you mean? Who stop believing in B3LYP? 🙂

More seriously, it’s only an introduction so the problem of choosing appropriate functional is not discussed.

Personally I like to follow the Perdew’s ladder [1] with a twist: I go up one step each time someone complain my calculations take too much time

[1] The Journal of Chemical Physics 123, 062201 (2005).