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Analysis of Ionicity-Magnetism Competition in 2D-MX3 Halides towards a Low-Dimensional Materials Study Based on GPU-Enabled Computational Systems
- Source :
- Nanomaterials, Volume 11, Issue 11, Nanomaterials, Vol 11, Iss 2967, p 2967 (2021)
- Publication Year :
- 2021
- Publisher :
- MDPI, 2021.
-
Abstract
- The acceleration of parallel high-throughput first-principle calculations in the context of 3D (three dimensional) periodic boundary conditions for low-dimensional systems, and particularly 2D materials, is an important issue for new material design. Where the scalability rapidly deflated due to the use of large void unit cells along with a significant number of atoms, which should mimic layered structures in the vacuum space. In this report, we explored the scalability and performance of the Quantum ESPRESSO package in the hybrid central processing unit - graphics processing unit (CPU-GPU) environment. The study carried out in the comparison to CPU-based systems for simulations of 2D magnets where significant improvement of computational speed was achieved based on the IBM ESSL SMP CUDA library. As an example of physics-related results, we have computed and discussed the ionicity-covalency and related ferro- (FM) and antiferro-magnetic (AFM) exchange competitions computed for some CrX3 compounds. Further, it has been demonstrated how this exchange interplay leads to high-order effects for the magnetism of the 1L-RuCl3 compound.
- Subjects :
- ESSL
Computer science
General Chemical Engineering
ferromagentism
Graphics processing unit
GPU
Context (language use)
CUDA
Material Design
biquadratic exchange
Article
Computational science
CrI3
Chemistry
Quantum ESPRESSO
Scalability
2D magnets
Periodic boundary conditions
General Materials Science
RuCl3
Central processing unit
CPU
QD1-999
density functional theory
Subjects
Details
- Language :
- English
- ISSN :
- 20794991
- Volume :
- 11
- Issue :
- 11
- Database :
- OpenAIRE
- Journal :
- Nanomaterials
- Accession number :
- edsair.doi.dedup.....be68304a893df0827c57ae181fe43253