Extreme-Scale Linear-Scaling Kohn-Sham DFT at 100 Million Atoms: Bridging Quantum Simulations and Experiments

Abstract

Kohn-Sham density functional theory (DFT) remains the workhorse of ab initio materials simulation, yet cubic computational and quadratic memory scaling have confined calculations to a few hundred to thousands of atoms, spanning only nanometers, far below experimentally relevant length scales. We introduce XLSDFT, a linear-scaling DFT framework based on divide-and-conquer decomposition of the one-particle density matrix and Chebyshev-filtered subspace iteration, achieving linear computational and memory scaling while retaining DFT accuracy. Deployed on the LineShine exascale supercomputer, XLSDFT reduces computational complexity by orders of magnitude, enabling unprecedented DFT scale: a 200-million-atom silicon crystal, twentyfold beyond the prior record. Our implementation achieves 96.6% weak-scaling efficiency and sustained 157.9 Pflop/s (FP64) for a 100-million-atom scaling study. We further simulate an 11-million-atom all-solid-state battery interface of unprecedented complexity, 1,000 times beyond prior DFT for such systems, revealing how lithium metal reacts with the solid electrolyte at atomic resolution, in quantitative agreement with spectroscopy experiments.

Combining Systematic Effects in CMB Polarization Experiments through map-based simulations: application to LiteBIRD's HWP non-idealities and detectors non-linearity
Silvia Micheli, Francesco Piacentini, Tommaso Ghigna +10
HAL1 Sep 2026PreprintCC BY 4.0Full textCosmology Instrumentation & methodsHALarXiv
A Transferable Machine-Learned Potential Enabling Large-Scale Copper-Carbon Simulations from Equilibrium to Extreme Conditions
Feiyu Zhou, Wei Qiu, Yan Chen +4
arXiv13 Oct 2026PreprintCC0Full textPhysical chemistry Applied physics & instrumentationarXiv
EPRV Asteroseismology of the K dwarfs GJ 570 A and GJ 783 A with ESPRESSO. Empirical mode-amplitude scaling in tension with 3D convection simulations
T.L Campante, Y Zhou, Y Li +21
HAL14 Oct 2026PreprintCC BY 4.0Full textSolar & stellar physics General physicsHALarXiv
First achievement of 100 million degree electron temperatures in a spherical torus: the EXL-50U
Guang Yang, Shaodong Song, Songjian Li +14
arXiv10 Oct 2026PreprintCC BY 4.0Full textPlasma physicsarXiv
SIDM and CDM interpretations of the million-solar-mass lensing perturber JVAS B1938+666-𝒱
Xingyu Zhang, Hai-Bo Yu
arXiv24 Sep 2026PreprintCC BY 4.0Full textGalaxies High-energy & particle physicsarXiv

Cite

BibTeX RIS

BibTeX

@misc{xu2026extremescale,
  title = {{Extreme-Scale Linear-Scaling Kohn-Sham DFT at 100 Million Atoms: Bridging Quantum Simulations and Experiments}},
  author = {Qimen Xu and Yu Zhang and Dixing Ni and Lei Gao and Guangnan Feng and Qinrui Zheng and Jianting Liu and Haitian Lu and Zhaopeng Jia and Wei Xue and Shriram Chandran and Torsten Hoefler and Haohuan Fu and Yutong Lu},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.13115},
  eprint = {2609.13115},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.13115},
}

RIS

TY  - UNPB
TI  - Extreme-Scale Linear-Scaling Kohn-Sham DFT at 100 Million Atoms: Bridging Quantum Simulations and Experiments
AU  - Qimen Xu
AU  - Yu Zhang
AU  - Dixing Ni
AU  - Lei Gao
AU  - Guangnan Feng
AU  - Qinrui Zheng
AU  - Jianting Liu
AU  - Haitian Lu
AU  - Zhaopeng Jia
AU  - Wei Xue
AU  - Shriram Chandran
AU  - Torsten Hoefler
AU  - Haohuan Fu
AU  - Yutong Lu
PY  - 2026
DA  - 2026/09/11
PB  - arXiv
DO  - 10.48550/arxiv.2609.13115
UR  - https://arxiv.org/abs/2609.13115
AB  - Kohn-Sham density functional theory (DFT) remains the workhorse of ab initio materials simulation, yet cubic computational and quadratic memory scaling have confined calculations to a few hundred to thousands of atoms, spanning only nanometers, far below experimentally relevant length scales. We introduce XLSDFT, a linear-scaling DFT framework based on divide-and-conquer decomposition of the one-particle density matrix and Chebyshev-filtered subspace iteration, achieving linear computational and memory scaling while retaining DFT accuracy. Deployed on the LineShine exascale supercomputer, XLSDFT reduces computational complexity by orders of magnitude, enabling unprecedented DFT scale: a 200-million-atom silicon crystal, twentyfold beyond the prior record. Our implementation achieves 96.6% weak-scaling efficiency and sustained 157.9 Pflop/s (FP64) for a 100-million-atom scaling study. We further simulate an 11-million-atom all-solid-state battery interface of unprecedented complexity, 1,000 times beyond prior DFT for such systems, revealing how lithium metal reacts with the solid electrolyte at atomic resolution, in quantitative agreement with spectroscopy experiments.
ER  -

Abstract

Related

Cite