Density functional theory

Question

Density functional theory

In: Chemistry

Answer 1

Quantum mechanics lets you work out what all the electrons in a molecule are doing. But the calculations become very difficult the larger the molecule. You have to keep track of the routes of all the electrons in the molecule.

Density Functional Theory is a way to calculate the same answer by working out the density of electrons instead of trying to track them all individually.

Its similar to the difference between estimating traffic flow by keeping track of all the cars, and keeping track of the density of cars on each bit of road.