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Parametrically constrained geometry relaxations for high-throughput materials science
- Source :
- npj Computational Materials, npj Computational Materials, Vol 5, Iss 1, Pp 1-10 (2019)
-
Abstract
- Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional methods fail when the global crystal symmetry is broken, even when the distortion is only a slight perturbation (e.g., Jahn-Teller like distortions). Here we introduce a flexible and generalizable parametric relaxation scheme and implement it in the all-electron code FHI-aims. This approach utilizes parametric constraints to maintain symmetry at any level. After demonstrating the method’s ability to relax metastable structures, we highlight its adaptability and performance over a test set of 359 materials, across 13 lattice prototypes. Finally we show how these constraints can reduce the number of steps needed to relax local lattice distortions by an order of magnitude. The flexibility of these constraints enables a significant acceleration of high-throughput searches for novel materials for numerous applications.
- Subjects :
- media_common.quotation_subject
FOS: Physical sciences
Perturbation (astronomy)
02 engineering and technology
010402 general chemistry
Topology
01 natural sciences
Adaptability
Lattice (order)
lcsh:TA401-492
General Materials Science
Parametric statistics
media_common
lcsh:Computer software
Condensed Matter - Materials Science
Materials Science (cond-mat.mtrl-sci)
021001 nanoscience & nanotechnology
0104 chemical sciences
Computer Science Applications
lcsh:QA76.75-76.765
Mechanics of Materials
Modeling and Simulation
Test set
Homogeneous space
lcsh:Materials of engineering and construction. Mechanics of materials
0210 nano-technology
Order of magnitude
Subjects
Details
- Language :
- English
- ISSN :
- 20573960
- Volume :
- 5
- Issue :
- 1
- Database :
- OpenAIRE
- Journal :
- npj Computational Materials
- Accession number :
- edsair.doi.dedup.....a03dbae5d6249ec43953128ecd9e519f
- Full Text :
- https://doi.org/10.1038/s41524-019-0254-4