A Model Order Reduction Algorithm for Estimating the Absorption Spectrum. - Roel Van Beeumen; David B. Williams-Young; Joseph M. Kasper; Chao Yang 001; Esmond G. Ng; Xiaosong Li (CoRR, 2017)

On the Efficacy and High-Performance Implementation of Quaternion Matrix Multiplication. - David B. Williams-Young; Xiaosong Li (CoRR, 2019)

Parallel Shift-Invert Spectrum Slicing on Distributed Architectures with GPU Accelerators. - David B. Williams-Young; Chao Yang 001 (ICPP, 2020)

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters. - David B. Williams-Young; Wibe A. de Jong; Hubertus Johannes Jacobus Van Dam; Chao Yang 001 (CoRR, 2020)

A Shift Selection Strategy for Parallel Shift-invert Spectrum Slicing in Symmetric Self-consistent Eigenvalue Computation. - David B. Williams-Young; Paul G. Beckman; Chao Yang 001 (ACM Trans. Math. Softw., 2020)

Performance Modeling and Tuning for DFT Calculations on Heterogeneous Architectures. - Hadia Ahmed; David B. Williams-Young; Khaled Z. Ibrahim; Chao Yang 001 (IPDPS Workshops, 2021)

I/O Bottleneck Detection and Tuning: Connecting the Dots using Interactive Log Analysis. - Jean Luca Bez; Houjun Tang; Bing Xie; David B. Williams-Young; Robert Latham; Robert B. Ross; Sarp Oral; Suren Byna (PDSW@SC, 2021)

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx. - David B. Williams-Young; Abhishek Bagusetty; Wibe A. de Jong; Douglas Doerfler; Hubertus Johannes Jacobus Van Dam; Álvaro Vázquez-Mayagoitia; Theresa L. Windus; Chao Yang 001 (Parallel Comput., 2021)

PAQR: Pivoting Avoiding QR factorization. - Wissam M. Sid-Lakhdar; Sébastien Cayrols; Daniel Bielich; Ahmad Abdelfattah; Piotr Luszczek; Mark Gates; Stanimire Tomov; Hans Johansen; David B. Williams-Young; Timothy A. Davis 001; Jack J. Dongarra; Hartwig Anzt (IPDPS, 2023)

Estimating Eigenenergies from Quantum Dynamics: A Unified Noise-Resilient Measurement-Driven Approach. - Yizhi Shen; Daan Camps; Aaron Szasz; Siva Darbha; Katherine Klymko; David B. Williams-Young; Norm M. Tubman; Roel Van Beeumen (QCE, 2023)

Real-Time Krylov Theory for Quantum Computing Algorithms. - Yizhi Shen; Katherine Klymko; James Sud; David B. Williams-Young; Wibe A. de Jong; Norm M. Tubman (Quantum, 2023)

Accurate and scalable exchange-correlation with deep learning. - Giulia Luise; Chin-Wei Huang; Thijs Vogels; Derk P. Kooi; Sebastian Ehlert; Stephanie Lanius; Klaas J. H. Giesbertz; Amir Karton; Deniz Gunceler; Megan Stanley; Wessel P. Bruinsma; Lin Huang; et al. (CoRR, 2025)