Publications
The most up-to-date list of my accepted and submitted publications, please refer to my CV. A semi-up-to-date BibTeX file with all of my in-press articles may be found here.
Preprints:
Hirsbrunner, M.R.; Mullinax, J.W.; Shen, Y.; Williams-Young, D.B.; Klymko, K.; Van Beeumen, R.; Tubman, N.M.; “Diagnosing local minima and accelerating convergence of variational quantum eigensolvers with quantum subspace techniques” [arXiv:2404.06534]
Alvertis, A.M.; Williams-Young, D.B.; Bruneval, F.; Neaton, J.B.; “Capturing electronic correlations in electron-phonon interactions in molecular systems with the GW approximation” [arXiv:2403.08240]
Shen, Y.; Camps, D.; Szasz, A.; Darbha, S.; Klymko, K.; Williams-Young, D.B.; Tubman, N.M.; Van Beeumen, R.; “stimating Eigenenergies from Quantum Dynamics: A Unified Noise-Resilient Measurement-Driven Approach” [arXiv:2306.01858]
Lawrence Berkeley National Lab (2018-Present):
[19] Williams-Young, D.B.; Yuwono, S.; DePrince III, A.E.; Yang, C.;
“Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory”
J. Chem. Theory Comput.; 2023 19, 24, 9177–9186.
[arXiv:2305.07592]
[doi:10.1021/acs.jctc.3c00911]
[18] Di Felice, R.; Mayes, M.; Richard, R.; Williams-Young, D.B.; Chan, G.K.L; de Jong, W.;
Govind, N.; Head-Gordon, M.; Hermes, M.; Kowalski, K.; Li, X.; Lischka, H.;
Mueller, K.; Mutlu, E.; Niklasson, A.; Pederson, M.; Peng, B.; Shepard, R.;
Valeev, E.; van Schilfgaarde, M.; Vlaisavljevich, B.; Windus, T.; Xantheas, S.;
Zhang, X.; Zimmerman, P.;
“A Perspective on Sustainable Computational Chemistry Software Development and Integration”
J. Chem. Theory Comput.; 2023 19, 20, 7056–7076.
[(open access) doi:10.1021/acs.jctc.3c00419]
[17] Ko, T.; Heindel, J.; Guan, X.; Head-Gordon, T.; Williams-Young, D.B.; Yang, C.;
“Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset”
J. Chem. Theory Comput. 2023 19, 17, 5872–5885.
[arXiv:2304.09296]
[doi:10.1021/acs.jctc.3c00426]
[16] Williams-Young, D.B.; Asadchev, A.; Popovici, D.T.; Clark, D.; Waldrop, J.; Windus, T.L.; Valeev, E.F.; de Jong, W.A.;
“Distributed Memory, GPU Accelerated Fock Construction for Hybrid, Gaussian Basis Density Functional Theory”
J. Chem. Phys. 2023 158, 234104.
[arXiv:2303.14280]
[doi:10.1063/5.0151070]
[15] Williams-Young, D.B.; Tubman, N.M.; Mejuto-Zaera, C.; de Jong W.A.;
“A Parallel, Distributed Memory Implementation of the Adaptive Sampling Configuration Interaction Method”
J. Chem. Phys. 2023 158, 214109.
[arXiv:2303.05688]
[doi:10.1063/5.0148650]
[14] Richard, R.M.; Keipert, K.; Waldrop, J.; Keçeli, M.; Williams-Young, D.B.;
Bair, R.; Boschen, J.; Crandall, Z.; Gasperich, K.; Mahmud, Q.I.; Panyala A.;
Valeev, E.; van Dam, H.; de Jong, W.A.; Windus, T.L.;
“PluginPlay: Enabling exascale scientific software one module at a time”
J. Chem. Phys. 2023 158, 184801.
[doi:10.1063/5.0147903]
[13] Shen, Y.; Klymko, K.; Sud, J.; Williams-Young, D.B.; de Jong, W.A.; Tubman, N.M.;
“Real-Time Krylov Theory for Quantum Computing Algorithms”
Quantum 2023 7, 1066.
[arXiv:2208.01063]
[doi:10.22331/q-2023-07-25-1066]
[12] Gomes, N.; Williams-Young, D.B.; de Jong W.A.;
“Computing the many-body Green’s function with adaptive variational quantum dynamics”
J. Chem. Theory Comput. 2023 19, 11, 3313–3323.
[arXiv:2302.03093]
[doi:10.1021/acs.jctc.3c00150]
[11] Sid-Lakhdar, W.; Cayrols, S.; Bielich, D.; Abdelfattah, A.; Luszczek, P.;
Gates, M.; Tomov, S.; Johansen, H.; Williams-Young, D.B.; Davis, T.;
Dongarra, J.; Anzt, H.;
“PAQR: Pivoting Avoiding QR factorization”
2023 IEEE International Parallel and Distributed Processing Symposium (IPDPS),
St. Petersburg, FL, USA, 2023, pp. 322-332.
[doi:10.1109/IPDPS54959.2023.00040]
[10] Mejuto-Zaera, C.; Tzeli, D; Williams-Young, D.B.; Tubman, N.M; Matoušek, M.; Brabec, J.; Veis, L.; Xantheas, S;
de Jong, W.A.;
“The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes”
J. Chem. Theory Comput. 2022 18(2), 687–702.
[arXiv:2105.01754]
[doi:10.1021/acs.jctc.1c00830]
[9] Bez, J.L.; Tang, H.; Xie, B.; Williams-Young, D.B.; Latham, R.; Ross, R.; Oral, S.; Byna, S.;
“I/O Bottleneck Detection and Tuning: Connecting the Dots using Interactive Log Analysis”
2021 IEEE/ACM 6th International Parallel Data Systems Workshop (PDSW) 2021.
[doi:10.1109/PDSW54622.2021.00008]
[8] Williams-Young, D.B.; Bagusetty, A.; de Jong, W.A.; Doerfler, D.; vam Dam, H.J.J.; Vazquez–Mayagoitia, A.;
Windus, T.L.; Yang, C.;
“Achieving Performance Portability in Gaussian Basis Set Density Functional Theory on Accelerator Based Architectures”
Parallel Computing 2021, 108, 102829.
[doi:10.1016/j.parco.2021.102829]
[7] Ahmed, H.; Williams-Young, D.B.; Ibrahim, K.Z.; Yang, C.;
“Performance Modeling and Tuning for DFT Calculations on Heterogeneous Architectures”
In 22nd IEEE International Workshop on Parallel and Distributed Scientific and Engineering Computing (PDSEC 2021)},
2021, pp. 714–722
[doi:10.1109/IPDPSW52791.2021.00108]
[6] Kowalski, K.; Bair, R.; Bauman, N.P.; Boschen, J.S.; Bylaska, E.J.;
Daily, J.; de Jong, W.A.; Dunning, T.; Govind, N.; Harrison, R.J.;
Keceli, M.; Keipert, K.; Krishnamoorthy, S.; Kumar, S.; Mutlu, E.;
Palmer, B.; Panyala, A.; Peng, B.; Richard, R.M.; Straatsma, T.P.;
Sushko, P.; Valeev, E.F.; Valiev, M.; van Dam, H.J.J.; Waldrop, J.M.;
Williams-Young, D.B.; Yang, C.; Zalewski, M.; Windus, T.L.;
“From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape”
Chem. Rev.; 2021, 121, 8, 4962–-4998
[doi:10.1021/acs.chemrev.0c00998]
[5] Yang. C.; Brabec, J.; Veis, L.; Williams-Young, D.B.; Kowalski, K.;
“Solving Coupled Cluster Equations by the Newton Krylov Method”
Front. Chem.; 2020; 8:590184
[(open access) doi:10.3389/fchem.2020.590184]
[4] Williams-Young, D.B.; de Jong, W.A.; van Dam, H.J.J.; Yang, C.;
“On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters”
Front. Chem.; 2020; 8:581058
[arXiv:2007.03143]
[(open access) doi:10.3389/fchem.2020.581058]
[pdf]
[3] Williams-Young, D.B.; Beckman, P.G.; Yang, C.;
“A Shift Selection Strategy for Parallel Shift-Invert Spectrum
Slicing in Symmetric Self-Consistent Eigenvalue
Computation”,
ACM Trans. Math. Softw. 2020 46, 4, Article 35 (September 2020).
[doi:10.1145/3409571]
[arXiv:1908.06043]
[pdf]
[2] Williams-Young, D.B.; Yang, C.;
“Parallel Shift-Invert Spectrum Slicing on Distributed Architectures with GPU Accelerators.”
In 49th International Conference on Parallel Processing - ICPP (ICPP ’20),
August 17–20, 2020, Edmonton, AB, Canada.
[doi:10.1145/3404397.3404416]
[pdf]
[1] Peng, B.; Van Beeumen, R.; Williams-Young, D.B.; Kowalski, K.; Yang, C.;
“Approximate Green’s Function Coupled Cluster Method Employing Effective Dimension Reduction”
J. Chem. Theor. Comp., 2019, 15(5), 3185–3196.
[arXiv:1902.06016]
[doi:10.1021/acs.jctc.9b00172]
University of Washington (2013-2018):
[18] Koulias, L.; Williams-Young, D.B.; Nascimento, D.; DePrince, A.E.; Li, X.;
“Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster”,
J. Chem. Theor. Comp. 2019 15(12), 6617–6624.
[doi:10.1021/acs.jctc.9b00729]
[17] Sun, S.; Beck, R.; Williams-Young, D.B.; Li, X.;
“Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density
Functional Theory in Gauge Including Atomic Orbitals”,
J. Chem. Theor. Comp. 2019 15(12) 6824–6831.
[doi:10.1021/acs.jctc.9b00632]
[16] Williams-Young, D.B.; Petrone, A.; Sun, S.; Stetina, T.F.;
Lestrange, P.; Hoyer, C.E.; Nascimento, D.R.; Koulias, L.;
Wildman, A.; Kasper, J.; Goings, J.J.; Ding, F.; DePrince, A.E.;
Valeev, E.F.; Li, X.;
“The Chronus Quantum (ChronusQ) Software Package”
WIREs Comput. Mol. Sci.; 2019; e1436.
[arXiv:1905.01381]
[doi:10.1002/wcms.1436]
[pdf]
[15] Stetina, T.F.; Sun, S.; Williams-Young, D.B.; Li, X.;
“Modeling Magneto-Photoabsorption Using Time-Dependent Complex Generalized Hartree-Fock”
ChemPhotoChem, 2019, 3(9), 739–746
[doi:10.1002/cptc.201900161]
[14] Hoyer, C.E.; Williams-Young, D.B.; Huang, C.; and Li, X.;
“Embedding Non-Collinear Two-Component Electronic Structure in a Collinear Quantum Environment”
J. Chem. Phys., 2019, 150(17), 174114.
[doi:10.1063/1.5092628]
[pdf]
[13] Sun, S.; Williams-Young, D.B.; Li, X.;
“An Ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Non-Perturbative Treatment of Magnetic Field”
J. Chem. Theor. Comp. 2019, 15(5), 3162–3169.
[doi:10.1021/acs.jctc.9b00095]
[12] Sun, S.; Williams-Young D. B.; Stetina, T. F.; Li, X.;
“Generalized Hartree-Fock with a Non-perturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions”,
J. Chem. Theor. Comp., 2019, 15(1), 348–356.
[doi:10.1021/acs.jctc.8b01140]
[pdf]
[11] Petrone, A.; Williams-Young, D. B.; Sun, S.; Stetina, T. F.; Li, X.;
“An Efficient Implementation of Two-Component Relativistic Density Functional Theory with Torque-Free Auxiliary Variables”,
Eur. Phys. J. B, 2018, 91(7), 169.
[doi:10.1140/epjb/e2018-90170-1]
[pdf]
[10] Kasper, J.; Williams-Young, D. B.; Vecharynski, E.; Yang, C.; Li, X.;
“A Well-Tempered Hybrid Method for Solving Challenging TDDFT Systems”,
J. Chem. Theor. Comp., 2018, 14(4), 2034–2041.
[doi:10.1021/acs.jctc.8b00141]
[pdf]
[9] Lestrange, P.; Williams-Young, D.B.; Jimenez–Hoyos, C.; Li, X.;
“An Efficient Implementaion of Variation After Projection Generalized Hartree–Fock”
J. Chem. Theor. Comp., 2018, 14(2), 588–596.
[doi:10.1021/acs.jctc.7b00832]
[pdf]
[8] Barclay, M. S.; Quincy, T. J.; Williams-Young, D.B.; Caricato, M.; Elles, C. G.;
“Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory”
J. Phys. Chem. A, 2017, 121(41), 7937–7946.
[doi:10.1021/acs.jpca.7b09467]
[pdf]
[7] Van Beeumen, R.; Williams-Young, D.B.; Kasper, J.; Yang, C.; Ng, E.; Li, X.;
“A Model Order Reduction Algorithm for Estimating the Absorption Spectrum”
J. Chem. Theor. Comp., 2017, 13(10), 4950–4961.
[arXiv:1704.05923]
[doi:10.1021/acs.jctc.7b00402]
[pdf]
[6] Egidi, F.; Williams-Young, D. B.; Baiardi, A.; Bloino, J.; Scalmani, G.; Frisch, M.; Li, X.; Barone, V.;
“Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route”
J. Chem. Theor. Comp., 2017, 13(6), 2789–2803.
[doi:10.1021/acs.jctc.7b00218]
[pdf]
[5] Petrone, A.; Williams-Young, D. B.; Lingerfelt, D. B.; Li, X.;
“Ab Initio Transient Raman Analysis”,
J. Phys. Chem. A, 2017, 121(20), 3958–3965.
[doi:10.1021/acs.jpca.7b02905]
[pdf]
[4] Petrone, A.; Lingerfelt, D. B.; Williams-Young, D. B.; Li, X.;
“Ab Initio Transient Vibrational Spectral Analysis”,
J. Phys. Chem. Lett., 2016, 7, 4501–4508.
[doi:10.1021/acs.jpclett.6b02292]
[pdf]
[3] Williams-Young, D. B.; Goings, J.; Li, X.;
“Accelerating Real–Time Time–Dependent Density Functional Theory with a Chebyshev Expansion of the Quantum Propagator”,
J. Chem. Theor. Comp., 2016, 12(11), 5333–5338.
[doi:10.1021/acs.jctc.6b00693]
[pdf]
[2] Williams-Young, D. B.; Egidi, F.; Li, X.;
“Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation”,
J. Chem. Theor. Comp., 2016, 12(11), 5379–5384.
[doi:10.1021/acs.jctc.6b00833]
[pdf]
[1] Lingerfelt, D. B.; Williams-Young, D. B.; Petrone, A.; Li, X.;
“Direct ab initio (Meta-)Surface-Hopping Dynamics”,
J. Chem. Theor. Comp., 2016, 12(3), 935–945.
[doi:10.1021/acs.jctc.5b00697]
[pdf]
Old Preprints:
Williams-Young, D.B.; Li, X.; “On the Efficacy and High-Performance Implementation of Quaternion Matrix Multiplication” [arXiv:1903.05575] [pdf]
Talk Slides:
SIAM-PP20 (14-Feb-2020); “Parallel Shift-Invert Spectrum Slicing for Symmetric Self-Consistent Eigenvalue Computation” [pdf]
APS March Meeting 2019 (05-March-2019); “A General Model Order Reduction Scheme for the Evaluation of Spectroscopic Properties and Excited States” [pdf]
SIAM-CSE19 (28-Feb-2019); “On the High Performance Implementation of Quaternionic Matrix Operations” [pdf]