DOE Science Showcase - Density Functional Theory

On the left is the electron density from a simulation of deuterium at 10 g/cc and 10 eV.  On the right is the electron density for carbon at 5.7 g/cc and 8.62 eV.

The Research of Orbital-free Density Functional Theory
Image credit: Los Alamos National Laboratory


We live amid many molecules and atoms. When these tiny molecules and atoms are moving and changing and interacting, even in a small space, their complexity and scale are so complicated that calculating and understanding these objects and systems is virtually impossible from a labor, cost, and even supercomputer storage space standpoint.  The thought with Density Functional Theory is that repeated information can be omitted, thereby making the calculations simpler and making it possible to find a universal generator for every problem that will make sense of these molecules and atoms and their behavior. 

Density is a measurement that compares the amount of an object’s matter to its volume.  An object with a lot of matter in a certain amount of volume has high density.  An object with a little matter in the same amount of volume has a low density.  Very simply put, all information is contained in the density, a simple function of three coordinates.  Given an origin, a molecule, and its orientation, we can define density at every position in space as a function of only three coordinates.  Using these functions of another function, i.e. functionals of density, allows us to calculate and model complex systems.

Density Functional Theory is essential in quantum computational analysis and nanoscale chemical and materials research being conducted by the U.S. Department of Energy (DOE) National Laboratories

More information about Density Functional Theory, including DOE research reports, publications, and data collections, is available in the DOE databases and related resources provided below.

Related Research Information in DOE Databases

For additional information, see the OSTI Catalogue of Collections.

Additional Resources


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