Large-scale electronic-structure calculations for nanomaterials in density functional theory

Abstract

We present our efforts to develop a real-space scheme in calculating total energies and electron states within the local density approximation and the generalized gradient approximation in the density functional theory, with an intention to perform large-scale computations on massively parallel many-core architecture next-generation computers in order to reveal and predict properties of nanometer scale materials. Our real-space scheme is applied to Si nanodots containing more than 10,000 atoms. The calculated ionization energy, the electron affinity and the energy gap reveal the origin of the underestimate of the energy gap in the local approximation.