Computational and Theoretical Chemistry Institute

Quantum gate hack

PNNL's quantum computing expertise helped to set a landmark for quantum chemistry calculations.

(Timothy Holland | Pacific Northwest National Laboratory)

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An International Center for Software at Extreme Scales

The Computational and Theoretical Chemistry Institute (CTCI) at Pacific Northwest National Laboratory (PNNL) is a premier international center for scalable computational chemistry software and methods development. The CTCI capitalizes on the critical mass of exceptional computational and theoretical chemists, computer scientists, and data scientists at PNNL and expands our collaborations into new data-centric approaches.

CTCI is working toward the development of the next generation of molecular modeling capabilities by expediting the integration of chemistry software development, inclusive of quantum computing, with computer science efforts, novel data sets, and data science tools including artificial intelligence, machine learning, and machine reasoning.