SciDAC: Designing Photocatalysts Through Scalable Quantum Mechanics and Dynamics

Release Date: 19 September 2018

Lead Investigator

Todd Martinez

Research Organization

SLAC National Accelerator Laboratory

Abstract

This projects aims to pursue and implement multi-level parallel algorithms for next-generation leadership computing resources, integrate these algorithms into a powerful and extensive library for the detailed atomistic simulation of large-scale chemical phenomena and deploy the resulting simulation toolset to design photocatalysts for renewable energy production.