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


Accepted Manuscripts:

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, Accepted.

Lawrence Berkeley National Lab (2018-Present):

[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-Youngm D.B.; Yang, C.; Zalewski, M.; Windus, T.L.; “From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape” Chem. Rev.; 2021, In Press.

[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

[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

[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).

[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.

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.

[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.

[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.

[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

[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.

[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.

[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.

[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.

[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.

[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.

[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.

[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.

[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.

[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.

[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.

[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.

[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.

[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.

Submitted Manusripts:

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” Chemical Science 2021 Submitted.

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 2020 Submitted.

Williams-Young, D.B.; Li, X.; “On the Efficacy and High-Performance Implementation of Quaternion Matrix Multiplication” ACM Trans. Math. Softw. 2019 Submitted. [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]