Abstract: Solving the Schrödinger and Dirac Equations of Atoms and Molecules with Massively Parallel Computer

Schrödinger and relativistic Dirac equations are the most fundamental equations in quantum mechanics and govern most phenomena in molecular material science. In spite of this importance, exact solutions of these equations have not been done for over 80 years after the discovery. However, recently, one of the authors was successful to propose a general theory of solving these equations in high accuracy. Further, the method proposed for general atoms and molecules is suitable for massively parallel computing since we introduce the sampling method that requires the local Schrödinger equation to be satisfied at all the sampled points. In this presentation, we will show some examples of applications of our method to general atoms and molecules. Our purpose is to propose accurately predictive quantum chemistry with the solutions of the Schrödinger and relativistic Dirac equations. There, the massively parallel super computing should be of much help for realizing this purpose.