Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
Uloženo v:
| Vydáno v: | arXiv.org (Mar 15, 2024), p. n/a |
|---|---|
| Hlavní autor: | |
| Další autoři: | , , , , , , , |
| Vydáno: |
Cornell University Library, arXiv.org
|
| Témata: | |
| On-line přístup: | Citation/Abstract Full text outside of ProQuest |
| Tagy: |
Žádné tagy, Buďte první, kdo vytvoří štítek k tomuto záznamu!
|
MARC
| LEADER | 00000nab a2200000uu 4500 | ||
|---|---|---|---|
| 001 | 2962943979 | ||
| 003 | UK-CbPIL | ||
| 022 | |a 2331-8422 | ||
| 024 | 7 | |a 10.1063/5.0208103 |2 doi | |
| 035 | |a 2962943979 | ||
| 045 | 0 | |b d20240315 | |
| 100 | 1 | |a Kokott, Sebastian | |
| 245 | 1 | |a Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms | |
| 260 | |b Cornell University Library, arXiv.org |c Mar 15, 2024 | ||
| 513 | |a Working Paper | ||
| 520 | 3 | |a Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used semilocal DFAs. However, the computational bottleneck of hybrid DFAs is the evaluation of the non-local exact exchange contribution, which is the limiting factor for the application of the method for large-scale simulations. In this work, we present a drastically optimized resolution-of-identity-based real-space implementation of the exact exchange evaluation for both non-periodic and periodic boundary conditions in the all-electron code FHI-aims, targeting high-performance CPU compute clusters. The introduction of several new refined Message Passing Interface (MPI) parallelization layers and shared memory arrays according to the MPI-3 standard were the key components of the optimization. We demonstrate significant improvements of memory and performance efficiency, scalability, and workload distribution, extending the reach of hybrid DFAs to simulation sizes beyond ten thousand atoms. As a necessary byproduct of this work, other code parts in FHI-aims have been optimized as well, e.g., the computation of the Hartree potential and the evaluation of the force and stress components. We benchmark the performance and scaling of the hybrid DFA based simulations for a broad range of chemical systems, including hybrid organic-inorganic perovskites, organic crystals and ice crystals with up to 30,576 atoms (101,920 electrons described by 244,608 basis functions). | |
| 653 | |a Simulation | ||
| 653 | |a Message passing | ||
| 653 | |a Organic crystals | ||
| 653 | |a Computer memory | ||
| 653 | |a Molecular structure | ||
| 653 | |a Ice crystals | ||
| 653 | |a Basis functions | ||
| 653 | |a Boundary conditions | ||
| 653 | |a Workload | ||
| 653 | |a Electrons | ||
| 653 | |a Hybrid systems | ||
| 653 | |a Electronic structure | ||
| 653 | |a Perovskites | ||
| 700 | 1 | |a Merz, Florian | |
| 700 | 1 | |a Yao, Yi | |
| 700 | 1 | |a Carbogno, Christian | |
| 700 | 1 | |a Rossi, Mariana | |
| 700 | 1 | |a Havu, Ville | |
| 700 | 1 | |a Rampp, Markus | |
| 700 | 1 | |a Scheffler, Matthias | |
| 700 | 1 | |a Blum, Volker | |
| 773 | 0 | |t arXiv.org |g (Mar 15, 2024), p. n/a | |
| 786 | 0 | |d ProQuest |t Engineering Database | |
| 856 | 4 | 1 | |3 Citation/Abstract |u https://www.proquest.com/docview/2962943979/abstract/embedded/7BTGNMKEMPT1V9Z2?source=fedsrch |
| 856 | 4 | 0 | |3 Full text outside of ProQuest |u http://arxiv.org/abs/2403.10343 |