Density Functional Theory and Generalized Wannier Functions

摘要: In this lecture I would like to sketch a current effort of reformulating density functional theory (DFT) so as make it practically applicable very large molecules or atomic clusters. At the present time computing time, T, for systems N atoms behaves approximately \(N_{a}^{3} \), limiting calculations in range 102±1. Our hope is that, new scheme, T will behave linearly with , allowing 105±1 atoms.