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Daniel Crawford

University Distinguished Professor
  • Director, The Molecular Sciences Software Institute
Professor 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. "Frontiers of Coupled Cluster Chiroptical Response Theory," T.D. Crawford in Frontiers of Quantum Chemistry, M. J. Wójcik et al., eds., Springer Nature, Singapore, Ch.3, 2018.
  2. "On the Performance of Property-Optimized Basis Sets for Optical Rotation With Coupled Cluster Theory," J. C. Howard, S.S.V. Sowndarya, I. Ansari, T. J. Mach, A. Baranowska-ŠLaczkowska, and T. D. Crawford, J. Phys. Chem. A 122, 5962-5969 (2018). (doi:10.1021/acs.jpca.8b04183).
  3. "Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development," D. G. A. Smith, L. A. Burns, D. A. Sirianni, D. R. Nascimento, A. Kumar, A. M. James, J. B. Schriber, T. Zhang, B. Zhang, A. S. Abbott, E. J. Berquist, M. H. Lechner, L. A. Cunha, A. G. Heide, J. M. Waldrop, T. Y. Takeshita, A. Alenaizan, D. Neuhauser, R. A. King, A. C. Simmonett, J. M. Turney, H. F. Schaefer, F. A. Evangelista, A. E. DePrince III, T. D. Crawford, K. Patkowski, and C. D. Sherrill, J. Chem. Theory Comput., 14(7), 3504-3511 (2018). (doi:10.1021/acs.jctc.8b00286 )
  4. "Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory," J. C. Howard, J. Womack, J. Dziedzic, C.-K. Skylaris, B. P. Pritchard and T. D. Crawford, J. Chem. Theory Comput., 13(11), 5572-5581 (2017). (doi:10.1021/acs.jctc.7b00833)
  5. "Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability", R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. D. III, E. G. Hohenstein, U. Bozkaya, A. Y. Sokolov, R. D. Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. S. III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput., 13(7), 3185-3197 (2017). (doi:10.1021/acs.jctc.7b00174)
  6. "Frozen Virtual Natural Orbitals for Coupled-Cluster Linear-Response Theory," A. Kumar and T.D. Crawford, J. Phys. Chem. A 121 (3), 708-716 (2017). (doi:10.1021/acs.jpca.6b11410)
  • 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