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AFLOW: An automatic framework for high-throughput materials discovery
Open accessAbstract
Abstract Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and nano-particle properties. The practical realization of these opportunities requires systematic generation and classification of the relevant computational data by high-throughput methods. In this paper we present A flow (Automatic Flow), a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds. The A flow software is available for the scientific community on the website of the materials research consortium, aflowlib.org. Its geometric and electronic structure analysis and manipulation tools are additionally available for online operation at the same website. The combination of automatic methods and user online interfaces provide a powerful tool for efficient quantum computational materials discovery and characterization.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Ab initio molecular dynamics for liquid metals
Kresse, G., & Hafner, J. (1993) · Physical Review B · doi:10.1103/physrevb.47.558 · Cited by 45,727
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,281
Hybrid functionals based on a screened Coulomb potential
Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1564060 · Cited by 19,629
(2016) · Alloy Phase Diagrams · doi:10.31399/asm.hb.v03.a0006247 · Cited by 16,046
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., & Sutton, A. P. (1998) · Physical Review B · doi:10.1103/physrevb.57.1505 · Cited by 15,173
Rationale for mixing exact exchange with density functional approximations
Perdew, J. P., Ernzerhof, M., & Burke, K. (1996) · The Journal of Chemical Physics · doi:10.1063/1.472933 · Cited by 6,629
Research works printed but not linked: 23
- Potyrailo, 2003, J. Comput. Chem., 5, 472
- Taylor, 2010, Phys. Rev. B, 81, 024112, 10.1103/PhysRevB.81.024112 · doi:10.1103/physrevb.81.024112
- Taylor, 2010, J. Am. Chem. Soc., 132, 6851, 10.1021/ja101890k · doi:10.1021/ja101890k
- Wolverton, 2008, J. Phys.: Conden. Matt., 20, 064228
- Giannozzi, 2009, J. Phys.: Conden. Matt., 21, 395502
- Lerch, 2009, Model. Simul. Mater. Sci. Eng., 17, 055003, 10.1088/0965-0393/17/5/055003 · doi:10.1088/0965-0393/17/5/055003
- Diehl, 2008, J. Phys.: Conden. Matt., 20, 314007
- Niggli, 1928, vol. 7
- Eichler, 1998, Phys. Rev. B, 57, 324, 10.1103/PhysRevB.57.324 · doi:10.1103/physrevb.57.324
- Kresse, 1997, J. Phys.: Conden. Matt., 9, 7861
- Stokes, 1995, Ferroelectrics, 164, 183, 10.1080/00150199508221841 · doi:10.1080/00150199508221841
- Boyer, 1995, Ferroelectrics, 164, 177, 10.1080/00150199508221840 · doi:10.1080/00150199508221840
- Wang, 2010, J. Phys.: Condens. Matter, 22, 202201
- Poduska, 2010, Adv. Mater.
- Fiorentini, 1996, J. Phys.: Conden. Matt., 8, 6525
- Nilekar, 2009, Surf. Sci., 603, 91, 10.1016/j.susc.2008.10.029 · doi:10.1016/j.susc.2008.10.029
- Chepulskii, 2010, Scr. Mater., 62, 179, 10.1016/j.scriptamat.2009.10.019 · doi:10.1016/j.scriptamat.2009.10.019
- Chepulskii, 2009, Phys. Rev. B, 79, 134203, 10.1103/PhysRevB.79.134203 · doi:10.1103/physrevb.79.134203
- Chepulskii, 2009, Acta Materialia, 57, 5314, 10.1016/j.actamat.2009.07.037 · doi:10.1016/j.actamat.2009.07.037
- Miedema, 1980, Physica B& C, 100B, 1
- Anisimov, 1997, J. Phys.: Conden. Matt., 9, 767
- Marsman, 2008, J. Phys.: Conden. Matt., 20, 064201
- Wang, 2011, Phys. Rev. X, 1, 021012
Cited by
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Ong, S. P., Richards, W. D., Jain, A., Hautier, G., Kocher, M., Cholia, S., Gunter, D., Chevrier, V. L., Persson, K. A., & Ceder, G. (2013) · Computational Materials Science · doi:10.1016/j.commatsci.2012.10.028 · Cited by 4,534
Rost, C. M., Sachet, E., Borman, T., Moballegh, A., Dickey, E. C., Hou, D., Jones, J. L., Curtarolo, S., & Maria, J.-P. (2015) · Nature Communications · doi:10.1038/ncomms9485 · Cited by 3,525
Self-citationThe Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., & Wolverton, C. (2015) · npj Computational Materials · doi:10.1038/npjcompumats.2015.10 · Cited by 2,378
The high-throughput highway to computational materials design
Curtarolo, S., Hart, G. L. W., Nardelli, M. B., Mingo, N., Sanvito, S., & Levy, O. (2013) · Nature Materials · doi:10.1038/nmat3568 · Cited by 2,053
Self-citationReproducibility in density functional theory calculations of solids
Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., et al. (2016) · Science · doi:10.1126/science.aad3000 · Cited by 1,649
Metadata
- Authors
- Curtarolo, S., Setyawan, W., Hart, G. L. W., Jahnatek, M., Chepulskii, R. V., Taylor, R. H., Wang, S., Xue, J., Yang, K., Levy, O., Mehl, M. J., Stokes, H. T., Demchenko, D. O., & Morgan, D.
- Venue
- Computational Materials Science
- Publisher
- Elsevier BV
- Published
- 2012-06
- Volume
- 58
- Pages
- 218-226
- ISSN
- 0927-0256 (ISSN-L)
- OpenAlex
- W2134329894
- Cited by
- 1,531
- References
- 82
- FWCI
- 11.29
- Type
- journal article
- Language
- en
- Open access
- green
- Licence
- www.elsevier.com/tdm/userlicense/1.0/ (tdm)
- www.elsevier.com/legal/tdmrep-license (tdm)
- Funders
- Office of Naval Research (N00014-09-1-0921, N00014-10-1-0436, N00014-11-1-0136)
- Weizmann Institute of Science
- U.S. Department of Homeland Security
- National Science Foundation (DMR-0639822, DMR-0908753)
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- Curtarolo, S., Setyawan, W., Hart, G. L. W., Jahnatek, M., Chepulskii, R. V., Taylor, R. H., Wang, S., Xue, J., Yang, K., Levy, O., Mehl, M. J., Stokes, H. T., Demchenko, D. O., & Morgan, D. (2012). AFLOW: An automatic framework for high-throughput materials discovery. Computational Materials Science. https://doi.org/10.1016/j.commatsci.2012.02.005
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