Density functional theory (DFT) is a quantum mechanical

Quantum mechanics

Quantum mechanics, also known as quantum physics or quantum theory, is a branch of physics providing a mathematical description of much of the dual particle-like and wave-like behavior and interactions of energy and matter. It departs from classical mechanics primarily at the atomic and subatomic...

 modelling method used in physics

Physics

Physics is a natural science that involves the study of matter and its motion through spacetime, along with related concepts such as energy and force. More broadly, it is the general analysis of nature, conducted in order to understand how the universe behaves.Physics is one of the oldest academic...

 and chemistry

Chemistry

Chemistry is the science of matter, especially its chemical reactions, but also its composition, structure and properties. Chemistry is concerned with atoms and their interactions with other atoms, and particularly with the properties of chemical bonds....

 to investigate the electronic structure (principally the ground state

Ground state

The ground state of a quantum mechanical system is its lowest-energy state; the energy of the ground state is known as the zero-point energy of the system. An excited state is any state with energy greater than the ground state...

) of many-body systems

Many-body problem

The many-body problem is a general name for a vast category of physical problems pertaining to the properties of microscopic systems made of a large number of interacting particles. Microscopic here implies that quantum mechanics has to be used to provide an accurate description of the system...

, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by using functionals

Functional (mathematics)

In mathematics, and particularly in functional analysis, a functional is a map from a vector space into its underlying scalar field. In other words, it is a function that takes a vector as its input argument, and returns a scalar...

, i.e. functions of another function

Function (mathematics)

In mathematics, a function associates one quantity, the argument of the function, also known as the input, with another quantity, the value of the function, also known as the output. A function assigns exactly one output to each input. The argument and the value may be real numbers, but they can...

, which in this case is the spatially dependent electron density

Electronic density

In quantum mechanics, and in particular quantum chemistry, the electronic density is a measure of the probability of an electron occupying an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either...

. Hence the name density functional theory comes from the use of functionals of the electron density.