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Nicholas Mayhall

Associate Professor
Nick Mayhall
421C Davidson Hall

Research Interests

Critical problems in all areas of chemistry benefit from a microscopic understanding of structure and mechanism. Computational chemistry provides an exceptionally detail-rich glance into the inner workings of molecular events. Our research activities focus primarily on the development of novel quantum chemistry methods and the application of these methods to investigate the chemical foundations of renewable energy sources.

  1. Gate-free state preparation for fast variational quantum eigensolver simulations
    Oinam Romesh Meitei*, Bryan T. Gard*, George S. Barron, David P. Pappas, Sophia E. Economou, Edwin Barnes, Nicholas J. Mayhall
    npj Quantum Information, 7, 155 (2021): article | preprint *Co-first authors
  2. Selected Configuration Interaction in a Basis of Cluster State Tensor Products
    Vibin Abraham and Nicholas J. Mayhall
    Journal of Chemical Theory and Computation, 16, 6098-6113 (2020): article | preprint
  3. An adaptive variational algorithm for exact molecular simulations on a quantum computer
    Harper R. Grimsley, Sophia E. Economou, Edwin Barnes, N. J. Mayhall
    Nature Communications, 10, 3007, (2019): article | preprint
  4. Simple and efficient truncation of virtual spaces in embedded wave functions via concentric localization
    Daniel Claudino, N. J. Mayhall
    Journal of Chemical Theory and Computation, 15, 6085-6096 (2019): article | preprint
  5. Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories
    Daniel Claudino, N. J. Mayhall
    Journal of Chemical Theory and Computation, 15, 1053-1064 (2019): article | preprint
  • Alfred P. Sloan Research Fellow, 2021
  • NSF CAREER Award, 2018
  • ACS PHYS Division Postdoctoral Research Award, 2014
  • Richard Slagle Fellowship, Indiana University, 2010
  • E.M. Kratz Fellowship, Indiana University, 2009
  • Felix Haurowitz Award, Indiana University, 2009
  • B.S. University of Southern Indiana, 2006
  • Ph.D. Indiana University, 2011
  • Postdoctoral Associate, University of California at Berkeley, 2011–2015