Nano-Scale Simulation by the Use of Supercomputer Electronic Structure Calculation of Materials
Miyamoto Yoshiyuki, Hiroshi Takahara · NEC technical journal · 2007
This paper presents NEC’s developments in simulation technologies for nano-scale phenomena based on the principles of quantum mechanics and High Performance Computing (HPC) technologies. The procedure using the Schr�⁄ dinger equation to obtain real physical quantities is briefl y introduced, and applications of nano-scale simulations to explore catalysis and nano-carbon are presented. The necessity of using HPC in large-scale simulations is also discussed.