David Rogers Computational Scientist Contact 865.341.0484 | ROGERSDM@ORNL.GOV All Publications SARS-CoV2 Billion-Compound Docking Three practical workflow schedulers for easy maximum parallelism Protein Conformational States—A First Principles Bayesian Method Multi-level Monte Carlo methods in chemical applications with Lennard-Jones potentials and other landscapes with isolated singularities Scalable training of trustworthy and energy-efficient predictive graph foundation models for atomistic materials modeling: a case study with HydraGNN IRI Technology Landscape -- A survey of re-usable components and methodologies Empowering Scientific Innovation Through An Integrated Research Infrastructure: The Role of the Advanced Computing Ecosystem OLCF’s Advanced Computing Ecosystem (ACE): FY24 Efforts for the DOE Integrated Research Infrastructure (IRI) Program Frontier: Exploring Exascale A Cast of Thousands: How the IDEAS Productivity Project Has Advanced Software Productivity and Sustainability A High-level Design for Bidirectional Data Streaming to High-Performance Computing Systems from External Science Facilities... QuantumScents: Quantum-Mechanical Properties for 3.5k Olfactory Molecules 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 Research Software Engineering at 91°µÍø... DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization 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 Organizations Computing and Computational Sciences Directorate National Center for Computational Sciences Science Engagement Section Advanced Computing for Chemistry and Materials Group
