SciDAC Partnership with Basic Energy Sciences

The SciDAC Partnership with BES is focused on quantum materials and catalysis.


DOE Program Managers

James Davenport
Basic Energy Sciences (BES)

Ceren Susut
Advanced Scientific Computing Research (ASCR)


Current Projects

Advancing Catalysis Modeling: From Atomistic Chemistry to Whole System Simulation
This project aims to advance the state-of-the-art in catalysis modeling by developing new algorithms and new models.

Lead Investigator: Martin Head-Gordon
Lawrence Berkeley National Laboratory

Computational Framework for Unbiased Studies of Correlated Electron Systems
This project seeks to understand, predict, and ultimately control the effects of correlations in quantum materials by developing a computational framework for controlled and unbiased studies of strongly interacting electron systems comprised of a diverse suite of complementary quantum many-body techniques.

Lead Investigator: Thomas Maier
Oak Ridge National Laboratory

SciDAC: Designing Photocatalysts Through Scalable Quantum Mechanics and Dynamics
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.

Lead Investigator: Todd Martinez
SLAC National Accelerator Laboratory

Topological and Correlated Matter via Tensor Networks and Quantum Monte Carlo
This project aims to use tensor networks and quantum Monte Carlo approaches to examine highly correlated materials.

Lead Investigator: Thomas Devereaux
SLAC National Accelerator Laboratory