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David Williams-Young

portrait david williams 2
David Williams-Young
Postdoctoral Fellow
Computational Research Division
Lawrence Berkeley National Laboratory
1 Cyclotron Road
MS 50A-3111
Berkeley, CA 94720 US

Positions


  • Postdoctoral FellowComputational Research Division, Berkeley Lab, July 2018 - present.
  • 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 Computing
  • Krylov Solvers
  • Dense Linear Algebra
  • Linear Algebra over Non-comutative fields (Quaternions)
  • Sparse Inverse Problems
  • Scientific Computing
  • Electronic Structure Theory
  • Topological Approaches to the Eigenvalue Problem

Education


  • 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

Publications


For a complete list see here.

Journal Articles

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