Ultra-large-scale electronic structure theory and numerical algorithm

Nowadays electronic structure theory gives a microscopic foundation of material science and provides atomistic simulations in which electrons are treated as wavefunction within quantum mechanics. An example is given in the upper left panel of Fig.1. For years, we have developed fundamental theory and program code for large-scale electronic structure calculations, particularly, for nano materials. [1-6] The code was applied to several nano materials with 10-10 atoms, whereas standard electronic structure calculations are carried out typically with 10 atoms. Two application studies, for silicon and gold, are shown in the right panels and the lower left panels of Fig.1, respectively. Now