Computational materials and chemistry

(a)

In general

Section 303 of the Department of Energy Research and Innovation Act (42 U.S.C. 18641) is amended by—(1)redesignating subsections (d) and (e) as subsections (e) and (f), respectively; and(2)inserting after subsection (c) the following:

(d)

Computational materials and chemistry

(1)

In general

The Director shall support a program of fundamental research for the application of advanced computing practices to foundational and emerging research problems in chemistry and materials science.(2)

Computational materials and chemistry science centers

(A)

In general

In carrying out the activities authorized under paragraph (1), the Director shall select and establish up to four computational materials and chemistry science centers to develop open-source, robust, and validated computational codes and user-friendly software, coupled with innovative use of experimental and theoretical data, to enable the design, discovery, and development of new materials and chemical systems including chemical catalysis research and development. These centers shall also focus on overcoming challenges and maximizing the benefits of exascale and other high performance computing systems.(B)

Selection

The Director shall select centers under paragraph (1) on a competitive, merit-reviewed basis. The Director shall consider applications from the National Laboratories, institutes of higher education, multi-institutional collaborations, and other appropriate entities.(C)

Duration

A center established under this subsection shall receive support for a period of not more than 5 years, subject to the availability of appropriations.(D)

Renewal

Upon the expiration of any period of support of a center under this paragraph, the Director may renew support for the center, on a merit-reviewed basis, for a period of not more than 5 years.(E)

Termination

Consistent with the existing authorities of the Department, the Director may terminate an underperforming center for cause during the performance period.(3)

Materials research database

(A)

In general

The Director shall support the development of a web-based platform to provide access to a database of computed information on known and predicted materials properties and computational tools to accelerate breakthroughs in materials discovery and design.(B)

Program

In carrying out this paragraph, the Director shall—(i)conduct cooperative research with industry, academia, and other research institutions to facilitate the design of novel materials;(ii)leverage existing high performance computing systems to conduct high-throughput calculations, and develop computational and data mining algorithms for the prediction of material properties;(iii)advance understanding, prediction, and manipulation of materials;(iv)strengthen the foundation for new technologies and advanced manufacturing; and(v)drive the development of advanced materials for applications that span the Department’s missions in energy, environment, and national security.(C)

Coordination

In carrying out this section, the Director shall leverage programs and activities across the Department.

(b)

Funding

Out of funds authorized to be appropriated for the Basic Energy Sciences program of the Office of Science at the Department of Energy, there shall be made available to the Secretary to carry out activities under this subsection $10,000,000 for each of the fiscal years 2022 through 2031.