# Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms

arXiv: https://arxiv.org/abs/2104.08245 · HTML: https://mlsanity.com/paper/2104.08245/

## Key facts

- Cited by 2 papers in the map (data through 14 Oct 2026).
- First posted on arXiv 16 Apr 2021.

## Built on by (most cited first, 2 of 2)

- [Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size](https://mlsanity.com/paper/2304.10061/) (2023)
- [Making Room for AI: Multi-GPU Molecular Dynamics with Deep Potentials in GROMACS](https://mlsanity.com/paper/2604.07276/) (2026)

## Abstract (arXiv)

We push the boundaries of electronic structure-based textitab-initio molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine learning potentials. We achieve this breakthrough by combining innovations in linear-scaling AIMD, efficient and approximate sparse linear algebra, low and mixed-precision floating-point computation on GPUs, and a compensation scheme for the errors introduced by numerical approximations. The core of our work is the non-orthogonalized local submatrix method (NOLSM), which scales very favorably to massively parallel computing systems and translates large sparse matrix operations into highly parallel, dense matrix operations that are ideally suited to hardware accelerators. We demonstrate that the NOLSM method, which is at the center point of each AIMD step, is able to achieve a sustained performance of 324 PFLOP/s in mixed FP16/FP32 precision corresponding to an efficiency of 67.7% when running on 1536 NVIDIA A100 GPUs.