Development of Problem Solving Environment for Large Scale Electronic Structure Calculations Based on Tight Binding Method

In this paper, we present a problem solving environment (PSE) for the large scale electronic structure calculations based on the O(N) tight binding method. We have developed a simulator named Fujitsu Tight binding Simulator (FuTiS). By implementing the O(N) method on parallel computers and introducing a common interface, we can perform the electronic structure simulations involving more than a few million atoms and expand the range of the application. We have performed the tight binding calculations to explore temperature dependencies of the energy gap in silicon quantum dots with several diameters using FuTiS.