arXiv (All)
open access
Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics
The non-orthogonal local submatrix method applied to electronic-structure based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32 mixed floating-point arithmetic when using 4,400 NVIDIA A100 GPUs of the Perlmutter system. This is enabled by a modification of the original met
Conceptio Open Archive
Analyze & explore related research in Conceptio
Connect this record directly into your research workflow or AI agent. Explore citations across open repositories, query full text, and export structured proof bundles.
This document is indexed with metadata only: full text is not available in the archive for this record. Open the official source ↗
Related documents
- CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations#1128462
- Rotational splittings in diatomic molecules of interest to searches for new physics#213235
- Electronic energy structure and optical properties of In$_{4}$CdI$_{6}$ from $\textit{ab initio}$ calculations#1049381
- MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback#1048696
- Geometric-phase control of Krylov complexity in adiabatic dynamics#985212
Record · ID 1128478
Retrieved via Conceptio: every document is proof-bundled with source, license, and retrieval metadata.
Retrieved via Conceptio: every document is proof-bundled with source, license, and retrieval metadata.
Bring this data into your agent: Connect via MCP or API · 20 free credits to start · no card required
Read the Docs → · View CLI source on GitHub · Conceptio Open Knowledge Archive
Read the Docs → · View CLI source on GitHub · Conceptio Open Knowledge Archive