JuliaLang Japan 2025

Transcript

1. DFTK.jlによる量子化学計算の性能評価 佐原 恭平
4. Daud et al. (2017)
5. Multi-Scale Modeling 1. Quantum 2. Kinetics 3. Process Gomez et al. (2024) Back and Jung (2016) Fernandez and Hatzell (2020)
6. Legacy Analyticity Multi-Scale Modeling 1. Quantum 2. Kinetics 3. Process Legacy Gomez et al. (2024) Back and Jung (2016) Fernandez and Hatzell (2020)
7. System • 2 CCl3 CCl2 PO3 H2 with 4 H2 O • 38-atom, 85 individual input files CPU • 16 parallel jobs (2 cores per job) • Intel Xeon processors • 32 vCPUs, 256 GiB memory • $2.117/hr GPU • 16 parallel jobs • 8x NVIDIA A100 80GB SXM4 • 240 vCPUs, 1800 GiB RAM • $14.32/hr Sahara (2025)
8. Sahara (2025)
9. DFTK numerical analysis novel scientific models materials simulations high- performance computing Herbst et al. (2021)
10. System • 2 CCl3 CCl2 PO3 H2 with 4 H2 O • 38-atom, 85 individual input files CPU • 16 parallel jobs (2 cores per job) • Intel Xeon processors • 32 vCPUs, 256 GiB memory • $2.117/hr GPU • 16 parallel jobs • 8x NVIDIA A100 80GB SXM4 • 240 vCPUs, 1800 GiB RAM • $14.32/hr
12. Exploring the Use of Julia
13. Legacy Analyticity Multi-Scale Modeling 1. Quantum 2. Kinetics 3. Process Legacy Gomez et al. (2024) Back and Jung (2016) Fernandez and Hatzell (2020)
14. DFT + MD Analyticity Multi-Scale Modeling 1. Quantum 2. Kinetics 3. Process Legacy Gomez et al. (2024) Back and Jung (2016) Fernandez and Hatzell (2020)
15. A New Opportunity?
17. Greener (2025)
18. Greener (2025)
19. Summary
21. Multi-Scale Modeling 1. Quantum 2. Kinetics 3. Process Gomez et al. (2024) Back and Jung (2016) Fernandez and Hatzell (2020)
22. References 1. Daud, W. R. W. et al. PEM fuel cell system control: A review. Renewable Energy 113, 620–638 (2017). 2. Gomez, A., Thompson, W. H. & Laage, D. Neural-network-based molecular dynamics simulations reveal that proton transport in water is doubly gated by sequential hydrogen-bond exchange. Nat. Chem. 16, 1838–1844 (2024). 3. Back, S. & Jung, Y. On the mechanism of electrochemical ammonia synthesis on the Ru catalyst. Phys. Chem. Chem. Phys. 18, 9161–9166 (2016). 4. Fernandez, C. A. & Hatzell, M. C. Editors’ Choice—Economic Considerations for Low-Temperature Electrochemical Ammonia Production: Achieving Haber-Bosch Parity. J. Electrochem. Soc. 167, 143504 (2020). 5. Sahara, K. Quantum Chemistry Acceleration: Comparative Performance Analysis of Modern DFT Implementations. in 202–206 (Tacoma, Washington, 2025). 6. Herbst, M. F., Levitt, A. & Cancès, E. DFTK: A Julian approach for simulating electrons in solids. 7. Greener, J. Introduction to Molly.jl. Google Slides (2025).