D

Density Functional Theory

Rowan D. Simonet

Density Functional Theory (DFT) is a branch of computational modeling of many-electron quantum mechanical systems that utilizes electronic density of a one-body system. In comparison to techniques that are dependent on many-body wavefunctions, this allows DFT calculations to be performed under much number of spatial coordinates and computational cost. DFT is used to model atomic, molecular, and solid material systems, giving rise to many applications in the fields of chemistry, physics, materials science, and engineering.