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Density Functional Theory

New Contributor III
2 3 2,355

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.

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

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

New Contributor II

Thank you for giving this nice and interesting reference. 🙂

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. 🙂

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).