NWChemEx: Tackling Chemical, Materials & Biochemical Challenges in the Exascale Era

PI Theresa Windus, Iowa State University and Ames Laboratory
Hybrid DFT calculations
Project Description

The overall goal of the NWChemEx project is to provide the framework for a next-generation molecular modeling package that supports a broad range of chemistry research on a broad range of computing systems, from terascale workstations and petascale servers to exascale computers, along with an implementation of the critical computational chemistry methods needed to address the targeted science problems. The NWChemEx project, which is funded by DOE’s Exascale Computing Project, involves two, integrated activities:

  • Development of an advanced molecular modeling capability for pre-exascale and exascale computing technologies that is based on NWChem, a DOE/BER-funded, open-source computational chemistry suite being actively developed by a worldwide consortium of scientists. Despite its many successes, NWChem’s architecture includes multiple bottlenecks to attaining performance on exascale computers. The NWChemEx project will address these deficiencies as well as incorporate new computational approaches that dramatically reduce the cost of molecular simulations.
  • Use of NWChemEx to address two molecular problems involved in the development of advanced biofuels: the design of feedstock for the efficient production of biomass for biofuels and the design of new catalysts for the efficient conversion of biomass-derived intermediates into biofuels. Using NWChemEx researchers will be able to model the fundamental molecular processes underlying the development of energy-rich crops adapted for growing on marginal lands under adverse conditions and the processing of the resulting biomass-derived intermediates into advanced biofuels using more energy-efficient catalytic processes.

There are many other challenges in DOE’s mission that can be addressed with NWChemEx, including new materials for solar energy conversion; development of next-generation batteries; simulation of chemical processes in combustion; understanding the sequestration and transport of energy byproducts in the environment; development of a science of synthesis; and the design of new functional materials.

The timeline of the NWChemEx Project meshes well with the planned deployments of Theta for software development and optimization and of Aurora for solution of the targeted science problems.


The NWChemEx project will aid in the development of advanced biofuels to enhance the nation’s energy security and minimize climate change. Two inter-related challenges will be addressed: (1) the development of stress-resistant biomass feedstock, and (2) the development of energy-efficient catalytic processes to convert biomass-derived materials into biofuels.

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