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Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to

Nicole DeGregorio1, Srinivasan S Iyengar1

  • 1Department of Chemistry and Department of Physics, Indiana University , 800 E. Kirkwood Avenue, Bloomington, Indiana 47405, United States.

Journal of Chemical Theory and Computation
|November 29, 2017
PubMed
Summary

New sampling measures efficiently map potential energy surfaces for quantum dynamics. This method accurately models hydrogen-transfer reactions and hydrogen-bonded systems, reducing computational costs.

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