The data for the animation was obtained from density functional theory molecular dynamics computer simulations.

MD combined with density functional theory leads to hybrid models.

The result is a combination of classical mechanics and quantum methods like density functional theory.

The method did provide the basis for what is now known as density functional theory.

For density functional theory, the approach was generalized by Savin in 1992.

Time-dependent density functional theories of superconductivity were introduced in 1994 and 1995.

According to crystal's structure, this quantity can be predicted by computational methods, as for example with density functional theory.

It has become practical to obtain numerical non-perturbative solutions for certain problems, using methods such as density functional theory.

This is where density functional theory comes in.

The 13,000 citations per year to his work demonstrate the wide current applicability of density functional theory.