Conventional implementations of Kohn-Sham DFT scale cubically with system size. This is principally because at some point they:
- orthonormalise a set of $N$ trial states, each expressed in a basis comprising $M$ basis states; this has a computational cost $O(MN^2)+O(N^3)$
- diagonalise a dense Hamiltonian matrix in the subspace of $N$ trial states, which has computational cost $N^3$
The number of basis states in the basis, $M$, also scales with simulation size. Precisely how it scales with simulation size depends on the nature of the basis set; for example, in plane-wave bases the number of states is proportional to the simulation volume, whereas in local basis sets it is proportional to the number of electrons.
The problem can be recast in terms of the density matrix, rather than the trial states directly, and for systems with a band-gap the off-diagonal terms in the real-space density-matrix $D({\bf r},{\bf r^\prime})$ decay exponentially with distance $\vert{\bf r}-{\bf r^\prime}\vert$. This allows the density matrix to be truncated safely beyond some chosen cut-off distance which, in turn, allows linear scaling methods to be used.