Density Functional Theory

Density Functional Theory (DFT) is an important and widely used quantum mechanical tool to predict the electronic structure of molecules. It was developed in the early 1970s to improve upon traditional methods of understanding the properties and behavior of molecules. By taking into account the electronic density, it provides a more accurate picture of the behavior of molecules than traditional methods which relied on more approximate models. DFT is often used in the fields of chemistry, physics, materials science and engineering, where it is used to study the reaction of molecules to external fields, the structure and reactivity of molecules, and the effects of strong electron correlations. DFT has also become an important tool in the field of drug discovery, where it is used to predict the structure, stability and reactivity of drug candidates.