Journal of Chemical Physics, volume 124, issue 24, pages 244704
Crystal structure prediction usingab initioevolutionary techniques: Principles and applications
Oganov Artem R.
1
,
Glass Colin W.
1
Publication type: Journal Article
Publication date: 2006-06-28
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable crystal structure and a number of low-energy metastable structures for a given compound at any P-T conditions without requiring any experimental input. Extremely high (nearly 100%) success rate has been observed in a few tens of tests done so far, including ionic, covalent, metallic, and molecular structures with up to 40 atoms in the unit cell. We have been able to resolve some important problems in high-pressure crystallography and report a number of new high-pressure crystal structures (stable phases: ε-oxygen, new phase of sulphur, new metastable phases of carbon, sulphur and nitrogen, stable and metastable phases of CaCO3). Physical reasons for the success of this methodology are discussed.
Citations by journals
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15 publications, 0.78%
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15 publications, 0.78%
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Nature Communications
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14 publications, 0.72%
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Journal of Materials Chemistry C
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14 publications, 0.72%
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Applied Surface Science
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Applied Surface Science
13 publications, 0.67%
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Acta Materialia
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13 publications, 0.67%
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Journal of Chemical Theory and Computation
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Journal of Chemical Theory and Computation
12 publications, 0.62%
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Citations by publishers
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Elsevier
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Elsevier
295 publications, 15.25%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
281 publications, 14.53%
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American Physical Society (APS)
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261 publications, 13.5%
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Royal Society of Chemistry (RSC)
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248 publications, 12.82%
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Springer Nature
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Springer Nature
196 publications, 10.13%
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American Institute of Physics (AIP)
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158 publications, 8.17%
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119 publications, 6.15%
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Multidisciplinary Digital Publishing Institute (MDPI)
33 publications, 1.71%
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Taylor & Francis
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23 publications, 1.19%
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Proceedings of the National Academy of Sciences (PNAS)
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16 publications, 0.83%
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International Union of Crystallography (IUCr)
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International Union of Crystallography (IUCr)
15 publications, 0.78%
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Chinese Physical Society
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7 publications, 0.36%
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American Association for the Advancement of Science (AAAS)
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6 publications, 0.31%
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6 publications, 0.31%
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Cambridge University Press
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6 publications, 0.31%
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Materials Research Society
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5 publications, 0.26%
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World Scientific
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4 publications, 0.21%
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Iron and Steel Institute of Japan
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4 publications, 0.21%
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Oxford University Press
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4 publications, 0.21%
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4 publications, 0.21%
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Annual Reviews
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4 publications, 0.21%
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3 publications, 0.16%
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The Chemical Society of Japan
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2 publications, 0.1%
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Japan Institute of Metals and Materials
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2 publications, 0.1%
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Oganov A. R., Glass C. W. Crystal structure prediction usingab initioevolutionary techniques: Principles and applications // Journal of Chemical Physics. 2006. Vol. 124. No. 24. p. 244704.
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Oganov A. R., Glass C. W. Crystal structure prediction usingab initioevolutionary techniques: Principles and applications // Journal of Chemical Physics. 2006. Vol. 124. No. 24. p. 244704.
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TY - JOUR
DO - 10.1063/1.2210932
UR - https://doi.org/10.1063%2F1.2210932
TI - Crystal structure prediction usingab initioevolutionary techniques: Principles and applications
T2 - Journal of Chemical Physics
AU - Oganov, Artem R.
AU - Glass, Colin W.
PY - 2006
DA - 2006/06/28 00:00:00
PB - American Institute of Physics (AIP)
SP - 244704
IS - 24
VL - 124
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2006_Oganov,
author = {Artem R. Oganov and Colin W. Glass},
title = {Crystal structure prediction usingab initioevolutionary techniques: Principles and applications},
journal = {Journal of Chemical Physics},
year = {2006},
volume = {124},
publisher = {American Institute of Physics (AIP)},
month = {jun},
url = {https://doi.org/10.1063%2F1.2210932},
number = {24},
pages = {244704},
doi = {10.1063/1.2210932}
}
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MLA
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Oganov, Artem R., and Colin W. Glass. “Crystal structure prediction usingab initioevolutionary techniques: Principles and applications.” Journal of Chemical Physics, vol. 124, no. 24, Jun. 2006, p. 244704. https://doi.org/10.1063%2F1.2210932.
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