Skip to navigation Skip to content
Careers | Phone Book | A - Z Index
Applied Computing for Scientific Discovery

David Williams-Young

DBWY Photo
David Williams-Young
Research Scientist
Computational Research Division
Lawrence Berkeley National Laboratory
1 Cyclotron Road
MS 50F-1645
Berkeley, CA 94720 us


  • Research ScientistComputational Research Division, Berkeley Lab, Feb 2021 - Present
  • Postdoctoral FellowComputational Research Division, Berkeley Lab, July 2018 - Feb 2021.
  • Postdoctoral Research Associate, Department of Chemistry, University of Washington, May 2018 - July 2018.
  • Graduate Research Assistant, Department of Chemistry, University of Washington, July 2013 - May 2018.
  • Graduate Teaching Assistant, Department of Chemistry, University of Washington, September 2013 - May 2017.

Research Interests

  • High Performance Scientific Computing
  • Electronic Structure Theory
  • Krylov Solvers and Topological Approaches to the Eigenvalue Problem
  • Nonlinear Optimization


  • Doctor of Philosophy (PhD): Chemistry
    2013-2018, University of Washington, Seattle, WA, USA
  • Bachelor of Science (BS): Chemistry / Mathematics
    2009-2013, The Indiana University of Pennsylvania, Indiana, PA, USA


For a complete list see here.

Journal Articles

Karol Kowalski, Raymond Bair, Nicholas P. Bauman, Jeffery S. Boschen, Eric J. Bylaska, Jeff Daily, Wibe A. de Jong, Thom Dunning, Niranjan Govind, Robert J. Harrison, Murat Keceli, Kristopher Keipert, Sriram Krishnamoorthy, Suraj Kumar, Erdal Mutlu, Bruce Palmer, Ajay Panyala, Bo Peng, Ryan M. Richard, T. P. Straatsma, Peter Sushko, Edward F. Valeev, Marat Valiev, Hubertus J. J. van Dam, Jonathan M. Waldrop, David B. Williams-Young, Chao Yang, Marcin Zalewski, Theresa L. Windus, "From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape", Chemical Reviews, March 31, 2021, doi: 10.1021/acs.chemrev.0c00998

D. B. Williams-Young, W. A. de Jong, H. J. J. van Dam and C. Yang, "On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters", Frontiers in Chemistry, December 10, 2020, 8:951, doi: 10.3389/fchem.2020.581058

C. Yang, J. Brabec, L. Veis, D. B. Williams-Young, K. Kolwaski, "Solving Coupled Cluster Equations by the Newton Krylov Method", Frontiers in Chemistr, December 10, 2020, 8:987, doi: 10.3389/fchem.2020.590184

B. Peng, R. Van Beeumen, D.B. Williams-Young, K. Kowalski, C. Yang, "Approximate Green’s function coupled cluster method employing effective dimension reduction", Journal of Chemical Theory and Computation, 2019, 15:3185-3196, doi: 10.1021/acs.jctc.9b00172

Shichao Sun, David B. Williams-Young, Torin F. Stetina, Xiaosong Li, "Generalized Hartree-Fock with a Non-perturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions", Journal of Chemical Theory and Computation, 2018, 51:348-356, doi: 10.1021/acs.jctc.8b01140

Alessio Petrone, David B. Williams-Young, Shichao Sun, F. Stetina, Xiaosong Li, "An Efficient Implementation of Two-Component Relativistic Density Functional Theory with Torque-Free Auxiliary Variables", European Physical Journal B, 2018, 91:169, doi: 10.1140/epjb/e2018-90170-1

J. M. Kasper, D. B. Williams-Young, E. Vecharynski, C. Yang, X. Li, "A Well-Tempered Hybrid Method for Solving Challenging Time-Dependent Density Functional Theory (TDDFT) Systems", J. Chem. Theory Comput., March 16, 2018, 14:2034–2041, doi: 10.1021/acs.jctc.8b00141

Patrick J. Lestrange, David B. Williams-Young, Alessio Petrone, Carlos A. Jimenez-Hoyos, Xiaosong Li, "Efficient Implementation of Variation after Projection Generalized Hartree-Fock", Journal of Chemical Theory and Computation, 2018, 14:588-596, doi: 10.1021/acs.jctc.7b00832

Matthew S. Barclay, Timothy J. Quincy, David B. Williams-Young, Marco Caricato, Christopher G. Elles, "Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory", Journal of Physical Chemistry A, 2017, 121:7937-7946, doi: 10.1021/acs.jpca.7b09467

R. Van Beeumen, D.B. Williams-Young, J.M. Kasper, C. Yang, E.G. Ng, X. Li, "Model order reduction algorithm for estimating the absorption spectrum", Journal of Chemical Theory and Computation, 2017, 13:4950-4961, doi: 10.1021/acs.jctc.7b00402

Alessio Petrone, David B. Williams-Young, David B. Lingerfelt, Xiaosong Li, "Ab Initio Transient Raman Analysis", Journal of Physical Chemistry A, 2017, 121:3958-3965, doi: 10.1021/acs.jpca.7b02905

Franco Egidi, David B. Williams-Young, Alberto Baiardi, Julien Bloino, Giovanni Scalmani, Michael J. Frisch, Xiaosong Li, Vincenzo Barone, "Effective Inclusion of MEchanical and Electrical Anharmonivity in Excited Electronic States: VPT2-TDDFT Route", Journal of Chemical Theory and Computation, 2017, 13:2789-2803, doi: 10.1021/acs.jctc.7b00218

Alessio Petrone, David Lingerfelt, David Williams-Young, Xiaosong Li, "Ab Initio Transient Vibrational Spectral Analysis", Journal of Physical Chemistry Letters, 2016, 7:4501-4508, doi: 10.1021/acs.jpclett.6b02292

David Bruce Williams-Young, Joshua J. Goings, Xiaosong Li, "Accelerating Real-Time Time-Dependent Density Functional Theory with a Non-Recursive Chebyshev Expansion of the Quantum Propagator", Journal of Chemical Theory and Computation, 2016, 12:5333-5338, doi: 10.1021/acs.jctc.6b00693

David Bruce Williams-Young, Franco Egidi, Xiaosong Li, "Relativistic Particle-Particle Tamm-Dancoff Approximation", Journal of Chemical Theory and Computation, 2016, 12:5379-5384, doi: 10.1021/acs.jctc.6b00833

David Lingerfelt, David Bruce Williams-Young, Alessio Petrone, Xiaosong Li, "Direct Ab Initio (Meta-)Surface-Hopping Dynamics", Journal of Chemical Theory and Computation, 2016, 12:935-945, doi: 10.1021/acs.jctc.5b00697

Conference Papers

Jean Luca Bez, Houjun Tang, Bing Xie, David Williams-Young, Rob Latham, Rob Ross, Sarp Oral, Suren Byna, "I/O Bottleneck Detection and Tuning: Connecting the Dots using Interactive Log Analysis", 2021 IEEE/ACM Sixth International Parallel Data Systems Workshop (PDSW), January 1, 2021, 15-22, doi: 10.1109/PDSW54622.2021.00008