Density functional theory

SanD researchers employ first-principles density functional theory (DFT) to investigate various 2D and bulk materials. DFT is a very efficient method to calculate the electronic properties of a material as it simplifies the many-body problem to non-interacting one-electron Schrödinger-like equations and expresses the energies as a functional of the density.  Using DFT, various physical properties are investigated including electronic, magnetic, topological, and thickness-dependent properties.