David B. Williams-Young

发表

A Shift Selection Strategy for Parallel Shift-invert Spectrum Slicing in Symmetric Self-consistent Eigenvalue Computation

Chao Yang, David B. Williams-Young, Paul G. Beckman, 2019, ACM Trans. Math. Softw..

The Chronus Quantum software package

Xiaosong Li, Edward F. Valeev, A. Eugene DePrince, 2019, WIREs Computational Molecular Science.

Parallel Shift-Invert Spectrum Slicing on Distributed Architectures with GPU Accelerators

Chao Yang, David B. Williams-Young, 2020, ICPP.

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

Chao Yang, Wibe A. de Jong, David B. Williams-Young, 2020, Frontiers in Chemistry.

A Model Order Reduction Algorithm for Estimating the Absorption Spectrum

Chao Yang, Esmond G. Ng, Xiaosong Li, 2017, Journal of chemical theory and computation.

On the Efficacy and High-Performance Implementation of Quaternion Matrix Multiplication pdf

Xiaosong Li, David B. Williams-Young, Xiaosong Li, 2019, ArXiv.

Performance Modeling and Tuning for DFT Calculations on Heterogeneous Architectures

Chao Yang, Khaled Z. Ibrahim, Hadia Ahmed, 2021, 2021 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW).

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx

Álvaro Vázquez-Mayagoitia, Chao Yang, Douglas Doerfler, 2021, Parallel Comput..

An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables

David B. Williams-Young, Alessio Petrone, Torin F. Stetina, 2018, The European Physical Journal B.

Towards Efficient and Scalable Electronic Structure Methods for the Treatment of Relativistic Effects and Molecular Response

David B. Williams-Young, 2018 .

Lawrence Berkeley National Laboratory Recent Work Title Model Order Reduction Algorithm for Estimating the Absorption Spectrum Permalink

David B. Williams-Young, Joseph M. Kasper, Chao Yang, 2017 .

Embedding non-collinear two-component electronic structure in a collinear quantum environment.

Chad E. Hoyer, David B. Williams-Young, Chen Huang, 2019, The Journal of chemical physics.

An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field.

David B. Williams-Young, Xiaosong Li, Shichao Sun, 2019, Journal of chemical theory and computation.

PAQR: Pivoting Avoiding QR factorization

Wissam M. Sid-Lakhdar, David B. Williams-Young, J. Dongarra, 2023, 2023 IEEE International Parallel and Distributed Processing Symposium (IPDPS).

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.

Jonathan M Waldrop, Edward F. Valeev, Jeffery S. Boschen, 2021, Chemical reviews.

I/O Bottleneck Detection and Tuning: Connecting the Dots using Interactive Log Analysis

Jean Luca Bez, Houjun Tang, Sarp Oral, 2021, 2021 IEEE/ACM Sixth International Parallel Data Systems Workshop (PDSW).

Real-Time Krylov Theory for Quantum Computing Algorithms

David B. Williams-Young, K. Klymko, N. Tubman, 2022, 2208.01063.

Real-Time Krylov Theory for Quantum Computing Algorithms

David B. Williams-Young, K. Klymko, N. Tubman, 2022, 2208.01063.

the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing

David B. Williams-Young, W. A. Jong, H. V. Dam, 2020 .

Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory.

David B. Williams-Young, Matthew S. Barclay, C. Elles, 2017, The journal of physical chemistry. A.

Solving Coupled Cluster Equations by the Newton Krylov Method

David B. Williams-Young, Chao Yang, K. Kowalski, 2020, Frontiers in Chemistry.

Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster.

David B. Williams-Young, A. DePrince, Xiaosong Li, 2019, Journal of chemical theory and computation.

A parallel, distributed memory implementation of the adaptive sampling configuration interaction method.

David B. Williams-Young, N. Tubman, Carlos Mejuto-Zaera, 2023, The Journal of chemical physics.

Ab Initio Excited-State Transient Raman Analysis.

David B. Williams-Young, Xiaosong Li, D. Lingerfelt, 2017, The journal of physical chemistry. A.

Efficient Implementation of Variation after Projection Generalized Hartree-Fock.

David B. Williams-Young, Xiaosong Li, C. Jiménez-Hoyos, 2018, Journal of chemical theory and computation.

Accelerating Real-Time Time-Dependent Density Functional Theory with a Nonrecursive Chebyshev Expansion of the Quantum Propagator.

David B. Williams-Young, Xiaosong Li, J. Goings, 2016, Journal of chemical theory and computation.

Approximate Green's Function Coupled Cluster Method Employing Effective Dimension Reduction.

Chao Yang, Karol Kowalski, Bo Peng, 2019, Journal of chemical theory and computation.

Computing the Many-Body Green’s Function with Adaptive Variational Quantum Dynamics

David B. Williams-Young, W. D. de Jong, W. D. Jong, 2023, Journal of chemical theory and computation.

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes.

David B. Williams-Young, N. Tubman, W. D. de Jong, 2021, Journal of chemical theory and computation.

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for IronSulfur Cubanes

David B. Williams-Young, N. Tubman, W. A. Jong, 2021 .

Achieving Accurate, Fully-Correlated Calculations for Iron-Sulfur Cubanes: The Effect of Geometry, Spin and Orbital Optimization

David B. Williams-Young, N. Tubman, W. A. Jong, 2021 .

A Well-Tempered Hybrid Method for Solving Challenging Time-Dependent Density Functional Theory (TDDFT) Systems.

Chao Yang, Eugene Vecharynski, David B. Williams-Young, 2018, Journal of chemical theory and computation.

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.

David B. Williams-Young, V. Barone, M. Frisch, 2017, Journal of chemical theory and computation.

Generalized Hartree-Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions.

David B. Williams-Young, Torin F. Stetina, Xiaosong Li, 2018, Journal of chemical theory and computation.

Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals.

David B. Williams-Young, Xiaosong Li, Shichao Sun, 2019, Journal of chemical theory and computation.

Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation.

David B. Williams-Young, Xiaosong Li, Franco Egidi, 2016, Journal of chemical theory and computation.

Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock

David B. Williams-Young, Torin F. Stetina, Xiaosong Li, 2019, ChemPhotoChem.

Direct ab Initio (Meta-)Surface-Hopping Dynamics.

David B. Williams-Young, Xiaosong Li, D. Lingerfelt, 2016, Journal of chemical theory and computation.

Ab Initio Transient Vibrational Spectral Analysis.

David B. Williams-Young, Xiaosong Li, D. Lingerfelt, 2016, The journal of physical chemistry letters.

Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset

David B. Williams-Young, Josef Heindel, Xingyi Guan, 2023, 2304.09296.

Estimating Eigenenergies from Quantum Dynamics: A Unified Noise-Resilient Measurement-Driven Approach

David B. Williams-Young, K. Klymko, N. Tubman, 2023, 2306.01858.

Real-Time Krylov Theory for Quantum Computing Algorithms

David B. Williams-Young, K. Klymko, N. Tubman, 2022, Quantum.

Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory.

Jonathan M Waldrop, Edward F. Valeev, David B. Williams-Young, 2023, The Journal of chemical physics.

Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory

David B. Williams-Young, Chao Yang, A. E. DePrince, 2023, 2305.07592.

Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory

David B. Williams-Young, S. H. Yuwono, Chao Yang, 2023, Journal of chemical theory and computation.

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Edward F. Valeev, Maricris L. Mayes, David B. Williams-Young, 2023, Journal of chemical theory and computation.

A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation.

David B. Williams-Young, Andy Jiang, Zachary L. Glick, 2024, The Journal of chemical physics.

Capturing electronic correlations in electron-phonon interactions in molecular systems with the GW approximation

David B. Williams-Young, J. Neaton, F. Bruneval, 2024, 2403.08240.