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Density Functional Theory Model

We introduce here the theoretical framework of Density Functional Theory (DFT).


The list of parameters affecting DFT is presented in this page.


We discuss the factors limiting the accuracy of DFT here.


A comprehensive list of references reviewing the theoretical background underlying DFT is outlined in this page, to be referred to at the reader's discretion.

Structured Representation

This page contains an example structured representation for the DFT model.

Special Notes

We have collected in this page some special notes on special precautions that need to be taken when considering the different parameters of DFT.