In computational chemistry

Computational chemistry

Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...

, orbital-free density functional theory is a quantum mechanical approach to electronic structure determination which is based on functional

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...

s of the electronic 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...

. It is most closely related to the Thomas–Fermi model. Orbital-free density functional theory is, at present, less accurate than Kohn–Sham density functional theory models but has the advantage of being fast, so that it can be applied to large systems.