Computational Chemical Sciences

The DOE SC program in Basic Energy Sciences (BES) in Computational Chemical Sciences (CCS) supports basic research to develop validated, open-source codes for modeling and simulation of complex chemical processes and phenomena that provide fundamental understanding and predictive control of these processes and phenomena through the full use of exascale computing capabilities. CCS focuses on the development of broadly applicable computational capabilities that allow modeling and simulation of new or previously inaccessible complex chemical systems and/or provide dramatic improvements in fidelity, scalability, and throughput. Research efforts in CCS address chemical transformations and energy transduction processes across multiple scales in complex environments and systems to advance BES mission science priorities.

More information about the companion DOE SC program in BES in Computational Materials Sciences (CMS) can be found here.

Software solutions and infrastructure provide the enabling capabilities and tools for an effective scientific strategy to address the nation’s clean energy and climate challenges. BES-supported activities are enabling a scientific era in which chemical reactions and molecular systems can be controlled and matter can be built with atom-by-atom precision. At the foundation of this era are computational models that accurately predict the behavior of molecules and materials based on theoretical calculations prior to their experimental synthesis or characterization. CCS supports the BES commitment to the DOE Exascale Computing Initiative and leverages U.S. leadership in computational chemical sciences to fully utilize the power of exascale computing to address BES research priorities.

Modification or replacement of existing computational chemistry codes with codes well-adapted to exascale architectures is essential for the U.S. to compete in this high impact area. These codes will enable high-fidelity simulations to inform models for the improvement and acceleration of the research, design, demonstration, and deployment phases of the energy innovation cycle. Open-source and commercial codes have established U.S. dominance in computational chemistry. However, that dominance is being challenged with the transition to complex heterogeneous architectures of high-performance computing platforms. Many of today’s best chemical simulation codes are currently unable to efficiently use the capabilities made possible on existing and emerging leadership-class computing platforms. While recent breakthroughs in computational chemistry provide a strong foundation for future success, coordinated efforts are crucial to modify or replace existing computational chemistry codes with codes that are well-adapted to exascale computing architectures.

CCS research deploys new, advanced capabilities in major open-source chemical simulation software used by the community to take advantage of gains in leadership class computing platforms and address chemical complexity and scale from first principles and/or data science methods that systematically alleviate the need to employ phenomenological models, heuristic approximations, and case-by-case corrections of limited fidelity and applicable domain. Open-source, systematically improvable, sustainable, and modular software tools are developed in CCS that can be reused as plug-and-compute tools for the basic energy sciences community to utilize exascale computing facilities, augmenting U.S. leadership in the development of computational chemistry codes. To date, four solicitations for applications to support CCS have been issued.

Past Funding Opportunities