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Electronic structure theory: present and future challenges

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Abstract

The aim of electronic structure theory is to solve the electronic Schrödinger equation, which is a coupled high-dimensional partial differential equation with numerous singularities in the operator and complex boundary conditions arising from the fermion symmetry. This article briefly summarizes how electronic structure theorists have overcome the immense difficulties of solving this with quantitative accuracy. This has been achieved by elucidating the structure of wave functions and exploiting this knowledge to drastically expedite the numerical solutions, enabling predictive simulations for a broad range of chemical properties and transformations. It also lists some of the outstanding challenges that are to be or being addressed.

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References

  1. Schaefer HF III (1986) Science 231:1100

    Article  CAS  Google Scholar 

  2. Bytautas L, Ruedenberg K (2006) J Chem Phys 124:174304

    Article  Google Scholar 

  3. Hirata S (2011) Theor Chem Acc 129:727

    Article  CAS  Google Scholar 

  4. Bartlett RJ, Musiał M (2007) Rev Mod Phys 79:291

    Article  CAS  Google Scholar 

  5. Ten-no S (2012) Theor Chem Acc 131:1070

    Google Scholar 

  6. Eshuis H, Bates JE, Furche F (2012) Theor Chem Acc 131:1084

    Google Scholar 

  7. Gill PMW, Loos P-F (2012) Theor Chem Acc 131:1069

    Google Scholar 

  8. Klopper W, Manby FR, Ten-no S, Valeev EF (2006) Int Rev Phys Chem 25:427

    Article  CAS  Google Scholar 

  9. Kutzelnigg W (1985) Theor Chim Acta 68:445

    Article  CAS  Google Scholar 

  10. Ten-no S (2004) Chem Phys Lett 398:56

    Article  CAS  Google Scholar 

  11. Ten-no S (2004) J Chem Phys 121:117

    Article  CAS  Google Scholar 

  12. Hirata S (2006) Theor Chem Acc 116:2

    Article  CAS  Google Scholar 

  13. Sinnokrot MO, Sherrill CD (2006) J Phys Chem A 110:10656

    Article  CAS  Google Scholar 

  14. Saebø S, Pulay P (1985) Chem Phys Lett 113:13

    Article  Google Scholar 

  15. Furche F (2001) Phys Rev B 64:195120

    Article  Google Scholar 

  16. Scuseria GE, Henderson TM, Sorensen DC (2008) J Chem Phys 129:231101

    Article  Google Scholar 

  17. Tozer DJ, Handy NC (1998) J Chem Phys 109:10180

    Article  CAS  Google Scholar 

  18. Iikura H, Tsuneda T, Yanai T, Hirao K (2001) J Chem Phys 115:3540

    Article  CAS  Google Scholar 

  19. Kamiya M, Sekino H, Tsuneda T, Hirao K (2005) J Chem Phys 122:234111

    Article  Google Scholar 

  20. Kamiya M, Tsuneda T, Hirao K (2002) J Chem Phys 117:6010

    Article  CAS  Google Scholar 

  21. Zhao Y, Truhlar DG (2005) Phys Chem Phys 7:2701

    Article  CAS  Google Scholar 

  22. Nakatsuji H, Yasuda K (1996) Phys Rev Lett 76:1039

    Article  CAS  Google Scholar 

  23. Gill PMW, O’Neill DP, Besley NA (2003) Theor Chem Acc 109:241

    Article  CAS  Google Scholar 

  24. Parkhill JA, Head-Gordon M (2010) J Chem Phys 133:024103

    Article  Google Scholar 

  25. Tsuchimochi T, Scuseria GE (2009) J Chem Phys 131:121102

    Article  Google Scholar 

  26. Booth GH, Alavi A, Thom AJW (2009) J Chem Phys 131:054106

    Article  Google Scholar 

  27. Chan GK-L, Head-Gordon M (2002) J Chem Phys 116:4462

    Article  CAS  Google Scholar 

  28. Shepard R (2005) J Phys Chem A 109:11629

    Article  CAS  Google Scholar 

Download references

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Authors and Affiliations

  1. Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, IL, 61801, USA

    So Hirata

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  1. So Hirata
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Correspondence to So Hirata.

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Published as part of the special collection of articles celebrating the 50th anniversary of Theoretical Chemistry Accounts/Theoretica Chimica Acta.

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Hirata, S. Electronic structure theory: present and future challenges. Theor Chem Acc 131, 1071 (2012). https://doi.org/10.1007/s00214-011-1071-0

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  • DOI: https://doi.org/10.1007/s00214-011-1071-0

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