Symmetry building Monte Carlo-based crystal structure prediction

Kyle Jay Michel; C. Wolverton

doi:10.1016/j.cpc.2014.01.015

Symmetry building Monte Carlo-based crystal structure prediction

Kyle Jay Michel^*, C. Wolverton

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Abstract

Methods are presented that allow for the automatic increase and preservation of symmetry during global optimization of crystal structures. This systematic building of symmetry allows for its incorporation into structure prediction simulations even when the space group information is not known a priori. It is shown that simulations that build and maintain symmetry converge much more rapidly to ground state crystal structures than when symmetry is ignored, allowing for the treatment of unit cells much larger than would otherwise be possible, especially when beginning from the P1 space group.

Original language	English (US)
Pages (from-to)	1389-1393
Number of pages	5
Journal	Computer Physics Communications
Volume	185
Issue number	5
DOIs	https://doi.org/10.1016/j.cpc.2014.01.015
State	Published - May 2014

Funding

This research was supported by the US Department of Energy, Office of Science, Basic Energy Sciences under Grant No. DE-FG02-07ER46433 .

Keywords

Crystal structure
Structure prediction
Symmetry

ASJC Scopus subject areas

Hardware and Architecture
General Physics and Astronomy

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10.1016/j.cpc.2014.01.015

Cite this

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title = "Symmetry building Monte Carlo-based crystal structure prediction",

abstract = "Methods are presented that allow for the automatic increase and preservation of symmetry during global optimization of crystal structures. This systematic building of symmetry allows for its incorporation into structure prediction simulations even when the space group information is not known a priori. It is shown that simulations that build and maintain symmetry converge much more rapidly to ground state crystal structures than when symmetry is ignored, allowing for the treatment of unit cells much larger than would otherwise be possible, especially when beginning from the P1 space group.",

keywords = "Crystal structure, Structure prediction, Symmetry",

author = "Michel, {Kyle Jay} and C. Wolverton",

note = "Funding Information: This research was supported by the US Department of Energy, Office of Science, Basic Energy Sciences under Grant No. DE-FG02-07ER46433 .",

year = "2014",

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doi = "10.1016/j.cpc.2014.01.015",

language = "English (US)",

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journal = "Computer Physics Communications",

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T1 - Symmetry building Monte Carlo-based crystal structure prediction

AU - Michel, Kyle Jay

AU - Wolverton, C.

N1 - Funding Information: This research was supported by the US Department of Energy, Office of Science, Basic Energy Sciences under Grant No. DE-FG02-07ER46433 .

PY - 2014/5

Y1 - 2014/5

N2 - Methods are presented that allow for the automatic increase and preservation of symmetry during global optimization of crystal structures. This systematic building of symmetry allows for its incorporation into structure prediction simulations even when the space group information is not known a priori. It is shown that simulations that build and maintain symmetry converge much more rapidly to ground state crystal structures than when symmetry is ignored, allowing for the treatment of unit cells much larger than would otherwise be possible, especially when beginning from the P1 space group.

AB - Methods are presented that allow for the automatic increase and preservation of symmetry during global optimization of crystal structures. This systematic building of symmetry allows for its incorporation into structure prediction simulations even when the space group information is not known a priori. It is shown that simulations that build and maintain symmetry converge much more rapidly to ground state crystal structures than when symmetry is ignored, allowing for the treatment of unit cells much larger than would otherwise be possible, especially when beginning from the P1 space group.

KW - Crystal structure

KW - Structure prediction

KW - Symmetry

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JO - Computer Physics Communications

JF - Computer Physics Communications

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ER -

Symmetry building Monte Carlo-based crystal structure prediction

Abstract

Funding

Keywords

ASJC Scopus subject areas

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