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Wavefunction-based electronic-structure calculations for solids

Nature Physics volume 12, pages 106–107 (2016)Cite this article

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Many-electron wavefunctions face the exponential-wall problem at large electron numbers. Formulating wavefunctions with the help of cumulants effectively avoids this problem and provides a valuable starting point for electronic-structure calculations for solids.

Electronic-structure calculations are one of the most important and active fields in both condensed-matter physics and chemistry, from where they originate. The development of these calculations began shortly after Heisenberg1 and Schrödinger2 introduced the quantum-mechanical tools for treating atomic systems.

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References

  1. Heisenberg, W. Z. Phys. 33, 879–893 (1925).

    Article  ADS  Google Scholar 

  2. Schrödinger, E. Ann. Phys. 79, 361–367 (1926).

    Article  Google Scholar 

  3. Helgaker, T., Jörgensen, R. & Olsen, J. Molecular Electronic Structure Theory (Wiley, 2000).

    Book  Google Scholar 

  4. Riplinger, C. et al. J. Chem. Phys. 139, 134101 (2013).

    Article  ADS  Google Scholar 

  5. Kohn, W. Rev. Mod. Phys. 71, 1253–1266 (1999).

    Article  ADS  Google Scholar 

  6. Hohenberg, P. & Kohn, W. Phys. Rev. 136, B864–B871 (1964).

    Article  ADS  Google Scholar 

  7. Kohn, W. & Sham, L. Phys. Rev. 140, A1133–A1138 (1965).

    Article  ADS  Google Scholar 

  8. Kubo, R. J. Phys. Soc. Jpn 17, 1100–1120 (1962).

    Article  ADS  Google Scholar 

  9. Fulde, P. Electron Correlations in Molecules and Solids 3rd edn, Vol. 100 (Springer, 1995).

    Book  Google Scholar 

  10. Fulde, P. Correlated Electrons in Quantum Matter (World Scientific, 2012).

    Book  Google Scholar 

  11. Kladko, K. & Fulde, P. Int. J. Quant. Chem. 66, 377–389 (1998).

    Article  Google Scholar 

  12. Stoll, H. Phys. Rev. B 46, 6700–6704 (1992).

    Article  ADS  Google Scholar 

  13. Stoll, H., Paulus, B. & Fulde, P. J. Chem. Phys. 123, 144108 (2005).

    Article  ADS  Google Scholar 

  14. Kohn, W. Phys. Rev. B 7, 4388–4398 (1973).

    Article  ADS  MathSciNet  Google Scholar 

  15. Paulus, B. & Stoll, H. in Accurate Condensed-Phase Quantum Chemistry (ed. Manby, F. R.) 57–83 (CRC, 2010).

    Google Scholar 

  16. Pisani, C. et al. J. Comp. Chem. 29, 2113–2124 (2008).

    Article  Google Scholar 

  17. Bethe, H. A. & Goldstone, J. Proc. R. Soc. Lond. A 238, 551–567 (1957).

    Article  ADS  Google Scholar 

  18. Stollhoff, G. & Fulde, P. J. Chem. Phys. 73, 4548–4561 (1980).

    Article  ADS  Google Scholar 

  19. Pulay, P. Chem. Phys. Lett. 100, 151–154 (1983).

    Article  ADS  Google Scholar 

  20. Booth, G. H., Grueneis, A., Kresse, G. & Alavi, A. Nature 493, 365–370 (2013).

    Article  ADS  Google Scholar 

  21. Troyer, M. & Wiese, U. J. Phys. Rev. Lett. 94, 170201 (2005).

    Article  ADS  Google Scholar 

  22. Vedral, V. Nature 453, 1004–1007 (2008).

    Article  ADS  Google Scholar 

  23. Juhasz, T. & Mazziotti, D. A. J. Chem. Phys. 125, 174105 (2006).

    Article  ADS  Google Scholar 

  24. Landau, Z., Vazirani, U. & Vidick, T. Nature Phys. 11, 566–569 (2015).

    Article  ADS  Google Scholar 

Download references

Acknowledgements

I would like to thank Konstantin Kladko for extensive discussions on cumulants and Hermann Stoll for a long-standing cooperation on the subject of this paper.

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  1. Peter Fulde is at the Max-Planck-Institut für Physik komplexer Systeme, 01187 Dresden, Germany,

    Peter Fulde

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  1. Peter Fulde
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Correspondence to Peter Fulde.

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Fulde, P. Wavefunction-based electronic-structure calculations for solids. Nature Phys 12, 106–107 (2016). https://doi.org/10.1038/nphys3653

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