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Daniel Crawford

University Distinguished Professor
  • Director, The Molecular Sciences Software Institute
  • Ethyl Chair of Chemistry
  • Deputy Editor, Journal of Physical Chemistry A
Daniel Crawford
421E Davidson Hall

Research Interests

Our research group focuses on the development of state-of-the-art quantum chemical models, particularly many-body methods such as perturbation theory and coupled cluster theory. We are among the principal developers of the PSI4 suite of quantum chemical programs. Some of our current projects include:

  • Methods for computing chiroptical properties, such as optical rotation angles and circular dichroism spectra.
  • Reduced-scaling approaches for excited states and response properties of large molecules.
  • Photochemical reactions of radical species.
  • Efficient implementations of quantum chemical models on modern high-performance computing hardware.
  1. “Modeling Complex Solvent Effects on the Optical Rotation of Chiral Molecules: A Combined Molecular Dynamics and Density Functional Theory Study,” R. D’Cunha and T. D. Crawford, J. Phys. Chem. A 125, 3095-3108 (2021). (doi: 10.1021/acs.jpca.1c00803)
  2. “PNO++: Perturbed Pair Natural Orbitals for Coupled Cluster Linear Response Theory,” R. D’Cunha and T.D. Crawford, J. Chem. Theory Comput., 17, 290-301 (2021). (doi:10.1021/acs.jctc.0c01086)
  3. “The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes,” T. A. Barnes, E. Marin-Rimoldi, S. Ellis, and T.D. Crawford, Comp. Phys. Comm., 261, 107688 (2021). (doi:10.1016/j.cpc.2020.107688)
  4. “Theory and Implementation of a Novel Stochastic Approach to Coupled Cluster,” C. J. C. Scott, R. Di Remigio, T. D. Crawford, and A. J. W. Thom, J. Chem. Phys. 153, 144117 (2020). (doi:10.1063/5.0026513)
  5. “Building capacity for undergraduate education and training in computational molecular science: A collaboration between the MERCURY consortium and the Molecular Sciences Software Institute,” A. R. McDonald, J. A. Nash, P. S. Nerenberg, K. A. Ball, O. Sode, J. J. Foley IV, T. L. Windus, and T. D. Crawford, Int. J. Quantum Chem., e26359 (2020). (doi:10.1002/qua.26359)
  6. “Machine-Learning Coupled Cluster Properties through a Density Tensor Representation,” B. G. Peyton, C. Briggs, R. D’Cunha, J. T. Margraf, and T. D. Crawford, J. Phys. Chem. A 124, 4861−4871 (2020). (doi:10.1021/acs.jpca.0c02804)
  7. “Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry,” D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O’Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Y. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Phys. 152, 184108 (2020). (doi:10.1063/5.0006002)
  8. “The MolSSI QCArchive Project: An open-source platform to compute, organize, and share quantum chemistry data,” D. G. A. Smith, D. Altarawy, L. A. Burns, M. Welborn, L. N. Naden, L. Ward, S. Ellis, B. P. Pritchard and T. D. Crawford, WIREs Comput Mol Sci 11, e1491 (2021). (doi:10.1002/wcms.1491))
  9. “Tensor Representations and Symmetry in Many-Electron Wave Functions“, T.D. Crawford, R. Di Remigio, Annual Reports in Computational Chemistry 15, Ch. 4, 2019. (10.1016/bs.arcc.2019.08.005)
  10. “Reduced-Scaling Coupled Cluster Response Theory: Challenges and Opportunities“, T.D. Crawford, A. Kumar, A. Bazanté, R. Di Remigio, WIREs Comput Mol Sci e1406,1-25 (2019). (10.1002/wcms.1406)
  • Cottrell STAR Award, 2023
  • Fellow of the American Chemical Society, 2015
  • Jimmy Viers Teaching Award, 2012
  • Virginia Tech Alumni Award for Research Excellence, 2012
  • Dirac Medal of the World Association of Theoretical and Computational Chemists, 2010
  • John C. Schug Faculty Research Award, 2008
  • Virginia Tech Certificate of Teaching Excellence, 2007
  • E. Gary Cook Faculty Teaching Award, 2005
  • Nominee, SCHEV Rising Star Outstanding Faculty Award, 2005
  • Wiley-International Journal of Quantum Chemistry Young Investigator Award, 2004
  • Research Corporation Cottrell Scholar Award, 2003
  • NSF CAREER Award, 2002
  • Research Corporation Research Innovation Award, 2001
  • Camille and Henry Dreyfus New Faculty Award, 2000
  • B.S. Duke University, 1992
  • Ph.D. University of Georgia, 1996
  • Postdoctoral Associate, University of Texas, 1996–2000
  • Director, The Molecular Sciences Software Institute (MolSSI) at Virginia Tech, 2016–present
  • Ethyl Corporation Professor of Chemistry, 2016–present
  • Deputy Editor, Journal of Physical Chemistry A