MAY 10, 2024 Journal Article First principles simulations of MgO (100) surface hydration at ambient conditions ( Read More )
APRIL 30, 2024 Conference Paper FASDA: An FPGA-Aided, Scalable and Distributed Accelerator for Range-Limited Molecular Dynamics ( Read More )
APRIL 23, 2024 Conference Paper A Reference Implementation for a Quantum Message Passing Interface ( Read More )
APRIL 20, 2024 Conference Paper cuAlign: Scalable Network Alignment on GPU Accelerators ( Read More )
APRIL 20, 2024 Conference Paper Enabling Scalable VQE Simulation on Leading HPC Systems ( Read More )
APRIL 20, 2024 Journal Article G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions ( Read More )
APRIL 20, 2024 Report Visualizing Uranium Crystallization from Melt: Experiment-Informed Phase Field Modeling and Machine Learning ( Read More )
APRIL 20, 2024 Journal Article Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory ( Read More )
APRIL 17, 2024 Journal Article Integrated quantum-classical protocol for the realistic description of solvated multinuclear mixed-valence transition-metal complexes and their solvatochromic properties ( Read More )
APRIL 13, 2024 Journal Article Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry ( Read More )
MARCH 15, 2024 Journal Article Acceleration of Graph Neural Network-based Prediction Models in Chemistry via Co-design Optimization on Intelligence Processing Units ( Read More )
MARCH 14, 2024 Conference Paper Scaling Optimal Allocation of Cloud Resources Using Lagrange Relaxation ( Read More )
MARCH 14, 2024 Conference Paper AMRIC: A Novel In Situ Lossy Compression Framework for Efficient I/O in Adaptive Mesh Refinement Applications ( Read More )
FEBRUARY 22, 2024 Journal Article Erratum Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4) [J. Chem. Phys. 156, 244303 (2022)] ( Read More )
FEBRUARY 20, 2024 Journal Article Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model ( Read More )
FEBRUARY 16, 2024 Conference Paper Implementing and Benchmarking the Locally Competitive Algorithm on the Loihi 2 Neuromorphic Processor ( Read More )
FEBRUARY 15, 2024 Conference Paper High-Level Synthesis of Irregular Applications: A Case Study on Influence Maximization ( Read More )
FEBRUARY 15, 2024 Journal Article Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting ( Read More )
FEBRUARY 15, 2024 Conference Paper A Task Based Approach for Co-Scheduling Ensemble Workloads on Heterogeneous Nodes ( Read More )