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.

Google Scholar
ORCHID
arXiv

Dissertation

Submitted Manuscripts / Preprints:

Shen, Y.; Camps, D.; Szasz, A.; Darbha, S.; Klymko, K.; Williams-Young, D.B.; Tubman, N.M.; Van Beeumen, R.; “Estimating Eigenenergies from Quantum Dynamics: A Unified Noise-Resilient Measurement-Driven Approach” [arXiv:2306.01858]

Lawrence Berkeley National Lab (2018-2024):

[26] 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” J. Chem. Phys. 2024. 161, 164103.
[arXiv:2404.06534] [doi:10.1063/5.0224883]

[25] Bylaska, E.; Panyala, A.; Bauman, N.; Peng, B.; Pathak, H.; Mejia-Rodriguez, D.; Govind, N.; Williams-Young, D.B.; Apra, E.; Bagusetty, A.; Mutlu, E.; Jackson, K.; Baruah, T.; Yamamoto, Y.; Pederson, M.; Withanage, K.; Pedroza-Montero, J.; Bilbrey, J.; Choudhury, S.; Firoz, J.; Herman, K.; Xantheas, S.; Rigor, P.; Vila, F.; Rehr, J.; Fung, M.; Grofe, A.; Johnston, C.; Baker, N.; Kaneko, K.; Liu, H.; Kowalski, K.; “Electronic structure simulations in the cloud computing environment” J. Chem. Phys. 2024. 161, 150902.
[doi:10.1063/5.0226437]

[24] Kovtun, M.; Lambros, E.; Liu, A.; Tang, D.; Williams-Young, D.B.; Li, X.; “Accelerating Relativistic Exact-Two-Component Density Functional Theory Calculations with Graphical Processing Units” J. Chem. Theory Comput. 2024 20, 18, 7694-7699.
[doi:10.1021/acs.jctc.4c00843]

[23] Burton, H.; Dong, S.; Ghosh, S.; Gu, B.; Jackson, N.; Keefer, D.; Lu, Y.; Monroe, J.; Peng, B.; Pieri, E.; Spackman, P.; Vacher, M.; Vuckovic, S.; Williams-Young, D.B.; Yang, Z.; Yue, S.; Zerze, G.; Zhu, T.; “Editorial: JCTC Early Career Board Selects” J. Chem. Theory Comput.; 2024
[doi:10.1021/acs.jctc.4c00787]

[22] Poole, D.; Williams-Young, D.B.; Jiang, A.; Glick, Z.; Sherrill, C.D.; “A modular, composite framework for the utilization of reduced-scaling Coulomb and Exchange construction algorithms: Design and implementation” J. Chem. Phys.; 2024. 161, 052503.
[doi:10.1063/5.0216760]

[21] Alvertis, A.M.; Williams-Young, D.B.; Bruneval, F.; Neaton, J.B.; “Influence of Electronic Correlations on Electron–Phonon Interactions of Molecular Systems with the GW and Coupled Cluster Methods” J. Chem. Theory Comput.; 2024. 20, 14, 6175–6183.
[arXiv:2403.08240] [doi:10.1021/acs.jctc.4c00327]

[20] Blum, V.; Asahi, R.; Autschbach, J.; Bannwarth, C.; Bihlmayer, G.; Blügel, S.; Burns, L. A.; Crawford, T. D.; Dawson, W.; de Jong, W. A.; Draxl, C.; Filippi, C.; Genovese, L.; Giannozzi, P.; Govind, N.; Hammes-Schiffer, S.; Hammond, J. R.; Hourahine, B.; Jain, A.; Kanai, Y.; Kent, P. R. C.; Larsen, A. H.; Lehtola, S.; Li, X.; Lindh, R.; Maeda, S.; Makri, N.; Moussa, J.; Nakajima, T.; Nash, J. A.; Oliveira, M. J. T.; Patel, P. D.; Pizzi, G.; Pourtois, G.; Pritchard, B. P.; Rabani, E.; Reiher, M.; Reining, L.; Ren, X.; Rossi, M.; Schlegel, H. B.; Seriani, N.; Slipchenko, L. V.; Thom, A.; Valeev, E. F.; Van Troeye, B.; Visscher, L.; Vlcek, V.; Werner, H.-J.; Williams–Young, D. B.; Windus, T. “Roadmap on methods and software for electronic structure based simulations in chemistry and materials” Electronic Structure; 2024.
[doi:10.1088/2516-1075/ad48ec]

[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]