David M Rogers Performance Engineer Contact rogersdm@ornl.gov | 865.341.0484 All Publications Protein Conformational States—A First Principles Bayesian Method... A High-level Design for Bidirectional Data Streaming to High-Performance Computing Systems from External Science Facilities Frontier: Exploring Exascale Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys Ready for the Frontier: Preparing Applications for the World’s First Exascale System SARS-CoV2 Billion-Compound Docking... Research Software Engineering at Oak Ridge National Laboratory DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization... Three practical workflow schedulers for easy maximum parallelism... Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes... Molecular basis for higher affinity of SARS-CoV-2 spike RBD for human ACE2 receptor... High-Throughput Virtual Laboratory for Drug Discovery Using Massive Datasets... Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19... Supercomputing Pipelines Search for Therapeutics Against COVID-19... Key Links Curriculum Vitae ORCID OLCF Staff Profile Organizations Computing and Computational Sciences Directorate National Center for Computational Sciences Science Engagement Section Advanced Computing for Chemistry and Materials Group
