The ramifications of the Car–Parrinello method, a 25-year-old unified approach to computing properties of materials from first principles, have reached out well-beyond materials science.
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References
Car, R. & Parrinello, M. Phys. Rev. Lett. 55, 2471–2474 (1985).
Hellmann, H. Acta Physicochim. USSR 1, 333–353 (1934).
Kohn, W. & Sham, L. J. Phys. Rev. 140, A1133–A1137 (1965).
Bendt, P. & Zunger, A. Phys. Rev. Lett. 50, 1684–1688 (1983).
Teter, M., Payne, M. C. & Allan, D. C. Phys. Rev. B 40, 12255–12263 (1989).
Stich, I., Car, R., Parrinello, M. & Baroni, S. Phys. Rev. B 39, 4997–5004 (1989).
Kresse, G. & Furthmüller, J. Phys. Rev. B 54, 11169–11186 (1996).
Pulay, P. Chem. Phys. Lett. 73, 393–398 (1980).
Blöchl, P. Phys. Rev. B 50, 17953–17979 (1994).
Perdew, J. P. et al. J. Chem. Theor. Comp. 5, 902–908 (2009).
Glass, C. W., Oganov, A. R. & Hansen, N. Comp. Phys. Commun. 175, 713–720 (2006).
Fleurat-Lesssard, P. & Ziegler, T. J. Chem. Phys. 123, 084101 (2005).
Iannuzzi, M., Laio, A. & Parrinello, M. Phys. Rev. Lett. 90, 238302 (2003).
Bucko, T. et al. J. Chem. Phys. 131, 214508 (2009).
Studt, F. et al. Science 320, 1320–1322 (2008).
Ikehata, H. et al. Phys. Rev. B 70, 174113 (2004).
Demuth, Th. et al. J. Catal. 222, 323–337 (2004).
Oganov, A. R. & Ono, S. Nature 430, 445–448 (2004).
Sugihara, M. et al. J. Phys. Chem. B 108, 3673–3680 (2004).
ChemPhysChem 6, (Parrinello Festschrift special issue) 1669–1954 (2005).
Proc. of the Second Workshop on Theory Meets Industry Hafner, J. (ed.) J. Phys. Condens. Matter 20, No. 6 (2008).
Perdew, J. P., Ernzerhof, M. & Burke, K. J. Chem. Phys. 105, 9982–9985 (1996).
Shishkin, M. & Kresse, G. Phys. Rev. Lett. 99, 246403 (2007).
Franchini, C. et al. Phys. Rev. B 75, 195128 (2007).
Harl, J., Schimka, L. & Kresse, G. Phys. Rev. B 81, 115126 (2010).
Skylaris, C. K. et al. J. Phys. Condens. Matter 20, 064209 (2008).
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Hafner, J. A joint effort with lasting impact. Nature Mater 9, 690–692 (2010). https://doi.org/10.1038/nmat2838
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DOI: https://doi.org/10.1038/nmat2838
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