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Computational and Theoretical Chemistry Institute

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CTCI Research & Programs

The institute is associated with programs funded by the following programs in the Department of Energy’s Office of Science:

Basic Energy Sciences

The Basic Energy Sciences (BES) program of the Department of Energy (DOE) supports basic scientific research to lay the foundations for new energy technologies and to advance DOE missions in energy, environment, and national security. BES research emphasizes discovery, design, and understanding of new materials and new chemical, biochemical, and geological processes. The ultimate goal is to better understand the physical world and harness nature to benefit people and society. Additionally, BES supports a national network of major shared research facilities based at DOE national laboratories. These user facilities help form the backbone of the nation’s research infrastructure. Over 16,000 scientists and engineers make use of the below user facilities each year:

  • Scalable Predictive Methods for Excitations and Correlated Phenomena (SPEC)
  • Condensed Phase and Interfacial Chemical Physics (CPIMS)
  • Geochemistry
  • Quantum Information Science (QIS)
  • Catalysis
  • Separations
  • Physical Biosciences
  • Heavy Element Chemistry
  • Reactive Carbon Capture

BES established the Energy Frontier Research Centers (EFRC) program in 2009. The EFRCs represent a unique approach, bringing together creative, multi-disciplinary scientific teams to tackle the toughest scientific challenges preventing advances in energy technologies. These centers take full advantage of powerful new tools for characterizing, understanding, modeling, and manipulating matter from atomic to macroscopic length scales. They also train the next-generation scientific workforce by attracting talented students and postdoctoral researchers interested in energy science.

  • Center for Molecular Electrocatalysis (CME)
  • Interfacial Dynamics in Radioactive Environments (IDREAM)
  • Center for the Science of Synthesis Across Scales (CSSAS)

Advanced Scientific Computing Research

The Advanced Scientific Computing Research (ASCR) program of the DOE leads the nation and the world in supercomputing, high-end computational science, and advanced networking for science. Maintaining U.S. leadership in these areas requires specialized computer scientists and applied mathematicians who know how to develop extreme scale methods to harness supercomputers to solve real world problems today and develop the technology of the future. ASCR supports U.S. research at hundreds of institutions and deploys open-access supercomputing and network facilities at U.S. national laboratories, including two Leadership Computing Facilities (LCFs) at Oak Ridge National Laboratory (ORNL) and Argonne National Laboratory (ANL), which provide leading-edge high performance computing capability to the U.S. research and industrial communities. From artificial intelligence to quantum computing, ASCR’s vibrant research community keeps the U.S. ahead in a rapidly evolving high-tech field and impacted industries. 

  • Exascale Computing Project (NWChemEx)
  • Exascale Computing Project (ExaLearn)
  • Exascale Computing Project (E3SM–Energy Exascale Earth System Model), including atmospheric chemistry
  • Center for ARtificial Intelligence-focused Architectures and Algorithms (ARIAA)
  • Center for Advanced Technology Evaluation (CENATE)
  • Quantum Science Center at Oak Ridge National Laboratory (ORNL)

Biological and Environmental Research

The DOE Biological and Environmental Research (BER) program supports scientific research and facilities to achieve a predictive understanding of complex biological, earth, and environmental systems with the aim of advancing the nation’s energy and infrastructure security. The program seeks to discover the underlying biology of plants and microbes as they respond to and modify their environments. This knowledge enables the reengineering of microbes and plants for energy and other applications. BER research also advances understanding of the dynamic processes needed to model the Earth system, including atmospheric, land masses, ocean, sea ice, and subsurface processes. BER supports three DOE Office of Science user facilities, the Atmospheric Radiation Measurement (ARM) user facility, the Environmental Molecular Sciences Laboratory (EMSL), and the Joint Genome Institute (JGI).

  • NWChem

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