Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 26, Issue 3, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/26/3/035402
Keywords
-
Categories
Funding
- US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-07CH11358]
- NSF/EAR [1047629]
- National Natural Science Foundation of China [11004165]
- Division Of Earth Sciences
- Directorate For Geosciences [1348066] Funding Source: National Science Foundation
- Grants-in-Aid for Scientific Research [26400525] Funding Source: KAKEN
Ask authors/readers for more resources
We present a genetic algorithm (GA) for structural search that combines the speed of structure exploration by classical potentials with the accuracy of density functional theory (DFT) calculations in an adaptive and iterative way. This strategy increases the efficiency of the DFT-based GA by several orders of magnitude. This gain allows a considerable increase in the size and complexity of systems that can be studied by first principles. The performance of the method is illustrated by successful structure identifications of complex binary and ternary intermetallic compounds with 36 and 54 atoms per cell, respectively. The discovery of a multi-TPa Mg-silicate phase with unit cell containing up to 56 atoms is also reported. Such a phase is likely to be an essential component of terrestrial exoplanetary mantles.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available