2011
DOI: 10.1088/0953-8984/23/5/053201
|View full text |Cite
|
Sign up to set email alerts
|

Ab initiorandom structure searching

Abstract: Abstract. It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density functional theory (DFT), is a rapidly growing field. Here we describe our simple, elegant and powerful approach to searching for structures with DFT which we call ab initio random structure searching (AIRSS). Applications to discovering structures of solids, point defects,… Show more

Help me understand this report
View preprint versions

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1
1

Citation Types

9
1,030
0
5

Year Published

2013
2013
2022
2022

Publication Types

Select...
5
5

Relationship

0
10

Authors

Journals

citations
Cited by 1,082 publications
(1,044 citation statements)
references
References 132 publications
(203 reference statements)
9
1,030
0
5
Order By: Relevance
“…These computational appraoches include evolutionary algorithms [30][31][32][33][34] , particle swarm optimization, 35 methods based on molecular dynamics, such as simulated annealing 36 , minima hopping, 37 and metadynamics 38 . Also a search approach based on the local energy minimization of randomly generated structures 39 has been successfully applied to numerous materials.…”
Section: Application Of the Global Space Group Optimization (Gsgomentioning
confidence: 99%
“…These computational appraoches include evolutionary algorithms [30][31][32][33][34] , particle swarm optimization, 35 methods based on molecular dynamics, such as simulated annealing 36 , minima hopping, 37 and metadynamics 38 . Also a search approach based on the local energy minimization of randomly generated structures 39 has been successfully applied to numerous materials.…”
Section: Application Of the Global Space Group Optimization (Gsgomentioning
confidence: 99%
“…Taken together, an arbitrarily large set of these cells provide a more complete description of the δ-hydride and a concentrated solid solution than any single periodic calculation. The advantages of random structure generation have been discussed previously 39 .…”
Section: Cell Configurationsmentioning
confidence: 99%
“…This explains the failure of earlier theoretical calculations 7,8 by assuming that the structures of compounds resemble those in pure metals. Our findings were benefited from the unbiased structure prediction techniques 18,19,26,27 Table S1). The convex hull calculations (Fig.…”
mentioning
confidence: 99%