One-hundred-nm-scale electronic structure and transport calculations of organic polymers on the K computer

TL;DR

This paper presents large-scale electronic structure and transport calculations of organic polymers on the K computer, utilizing novel parallel algorithms and extending quantum wavepacket dynamics to condensed polymers.

Contribution

It introduces a new massively parallel order-N algorithm for large-scale electronic and transport calculations of organic polymers.

Findings

Successful application to a single polymer chain

Preliminary results for condensed polymers

Demonstration of scalable quantum transport simulations

Abstract

One-hundred-nm-scale electronic structure calculations were carried out on the K supercomputer by our original simulation code ELSES (http://www.elses.jp/) The present paper reports preliminary results of transport calculations for condensed organic polymers. Large-scale calculations are realized by novel massively parallel order-N algorithms. The transport calculations were carried out as a theoretical extension for the quantum wavepacket dynamics simulation. The method was applied to a single polymer chain and condensed polymers.