Skip to main content
SpringerLink
Log in

The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules

  • Regular Article
  • Published:
Theoretical Chemistry Accounts Aims and scope Submit manuscript

Abstract

The localized Hartree–Fock and the open-shell LHF (OSLHF) approaches are reviewed and rederived under a unique formalism. Three different treatments of the OSLHF correction term are discussed and results for excitation energies are presented for small- and medium-size closed- and open-shell molecules.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford University Press, Oxford

    Google Scholar 

  2. Dreizler RM, Gross EKU (1990) Density functional theory. Springer, Berlin Heidelberg New York

    Google Scholar 

  3. Helgaker T, Jorgensen P, Olsen P (2000) Molecular electronic-structure theory. Wiley, Chichester

    Google Scholar 

  4. Dirac PAM (1929). Proc Roy Soc (Lond) A 123:714

    CAS  Google Scholar 

  5. Slater JC (1951). Phys Rev 81:385

    CAS  Google Scholar 

  6. Vosko SH, Wilk L, Nusair M (1980). Can J Phys 58:1200

    Article  CAS  Google Scholar 

  7. Becke AD (1988). Phys Rev A 38:3098

    CAS  Google Scholar 

  8. Lee C, Yang W, Parr RG (1988). Phys Rev B 37:785

    CAS  Google Scholar 

  9. Perdew JP, Burke K, Ernzerhof M (1996). Phys Rev Lett 77:3865

    CAS  Google Scholar 

  10. Becke AD (1993). J Chem Phys 98:5648

    CAS  Google Scholar 

  11. Perdew JP, Ernzerhof M, Burke K (1996). J Chem Phys 105:9982

    CAS  Google Scholar 

  12. Casida ME (1995) In: Chong DP (ed) Recent advances in density functional methods. World Scientific, Singapore

  13. van Gisbergen SJA, Snijders JG, Baerends EJ (1995). J Chem Phys 103:9347

    Google Scholar 

  14. Jamorski C, Casida ME, Salahub DR (1996). J Chem Phys 104:5134

    CAS  Google Scholar 

  15. Petersilka M, Gossmann UJ, Gross EKU (1996). Phys Rev Lett 76:1212

    CAS  Google Scholar 

  16. Casida ME (1996) In: Seminario JM (ed) Recent developments and application of modern density functional theory. Elsevier, Amsterdam

  17. Bauernschmitt R, Ahlrichs R (1996). Chem Phys Lett 256:454

    CAS  Google Scholar 

  18. Görling A, Heinze HH, Ruzankin SP, Staufer M, Rösch N (1999). J Chem Phys 110:2785

    Google Scholar 

  19. Vasiliev I, Ögüt S, Chelikowsky JR (1999). Phys Rev Lett 82:1919

    CAS  Google Scholar 

  20. Burke K, Werschnik J, Gross EKU (2005). J Chem Phys 123:062206

    Google Scholar 

  21. Levy M, Perdew JP, Sahni V (1984). Phys Rev A 30:2745

    Google Scholar 

  22. Almbladh CO, von Barth U (1985). Phys Rev A 31:3231

    CAS  Google Scholar 

  23. Görling A (1996). Phys Rev A 54:3912

    Google Scholar 

  24. Grüning M, Marini A, Rubio A (2006). J Chem Phys (2006) 124:154108

    Google Scholar 

  25. Savin A, Umrigar CJ, Gonze X (1998). Chem Phys Lett (1998) 288:391

    CAS  Google Scholar 

  26. van Leeuwen R, Baerends EJ (1994). Phys Rev A 49:2421

    Google Scholar 

  27. Gritsenko OV, Schipper PRT, Baerends EJ (1999). Chem Phys Lett 302:199

    CAS  Google Scholar 

  28. Schipper PRT, Gritsenko OV, van Gisbergen SJA, Baerends EJ (2000). J Chem Phys 112:1344

    CAS  Google Scholar 

  29. Grüning M, Gritsenko OV, van Gisbergen SJA, Baerends EJ (2001). J Chem Phys 114:652

    Google Scholar 

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

    CAS  Google Scholar 

  31. Tozer DJ (2000). J Chem Phys 112:3507

    CAS  Google Scholar 

  32. Allen MJ, Tozer DJ (2000). J Chem Phys 113:5185

    CAS  Google Scholar 

  33. Casida ME, Salahub DR (2000). J Chem Phys 113:8918

    CAS  Google Scholar 

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

    CAS  Google Scholar 

  35. Hirata S, Zhan CG, Aprà E, Windus TL, Dixon DA (2003). J Phys Chem A 107:10154

    CAS  Google Scholar 

  36. Baer R, Neuhauser D (2004). Phys Rev Lett 94:043002

    Google Scholar 

  37. Perdew JP, Zunger Z (1981). Phys Rev B 23:5048

    CAS  Google Scholar 

  38. Chen J, Krieger JB, Li Y, Iafrate GJ (1996). Phys Rev A 54:3939

    CAS  Google Scholar 

  39. Tong X-M, Chu S-I (1997). Phys Rev A 55:3406

    CAS  Google Scholar 

  40. Garza J, Nichols JA, Dixon DA (2000). J Chem Phys 112:7880

    CAS  Google Scholar 

  41. Ullrich CA, Reinhard P-G, Suraud E (2000). Phys Rev A 62:053202

    Google Scholar 

  42. Görling A (1999). Phys Rev Lett 83:5459

    Google Scholar 

  43. Ivanov S, Hirata S, Bartlett RJ (1999). Phys Rev Lett 83:8455

    Google Scholar 

  44. Veseth L (2001). J Chem Phys 114:8789

    CAS  Google Scholar 

  45. Hamel S, Casida ME, Salahub DR (2001). J Chem Phys 114:7342

    CAS  Google Scholar 

  46. Yang W, Wu Q (2002). Phys Rev Lett 89:143002

    Google Scholar 

  47. Kümmel S, Perdew JP (2003). Phys Rev Lett 90:043004

    Google Scholar 

  48. Kummel S, Perdew JP (2003). Phys Rev B 68:35103

    Google Scholar 

  49. Hirata S, Ivanov S, Grabowski I, Bartlett R, Burke K, Talman JD (2001). J Chem Phys 115:1635

    CAS  Google Scholar 

  50. Della Sala F, Görling A (2001). J Chem Phys 115:5718

    CAS  Google Scholar 

  51. Krieger JB, Li Y, Iafrate GJ (1992). Phys Rev A 46:5453

    Google Scholar 

  52. Gritsenko OV, Baerends EJ (2001). Phys Rev A 64:042506

    Google Scholar 

  53. Grüning M, Gritsenko OV, Baerends EJ (2002). J Chem Phys 116:6453

    Google Scholar 

  54. Wan J, Hada M, Ehara M, Nakatsuji H (2001). J Chem Phys 114:5117

    CAS  Google Scholar 

  55. Della Sala F, Görling A (2002). J Chem Phys 116:5374

    CAS  Google Scholar 

  56. Della Sala F, Görling A (2002). Phys Rev Lett 89:033003

    Google Scholar 

  57. Niquet YM, Fuchs M, Gonze X (2003). J Chem Phys 118:9504

    CAS  Google Scholar 

  58. Hesselmann A, Manby FR (2005). J Chem Phys 123:164116

    CAS  Google Scholar 

  59. Della Sala F, Görling A (2001). Int J Quantum Chem 91:131

    Google Scholar 

  60. Hupp T, Engels B, Della Sala F, Görling A (2002). Chem Phys Lett 360:175

    CAS  Google Scholar 

  61. Hupp T, Engels B, Della Sala F, Görling A (2003). Z Phys Chem 217:133

    CAS  Google Scholar 

  62. Hupp T, Engels B, Görling A (2003). J Chem Phys 119:11591

    CAS  Google Scholar 

  63. Weimer M, Della Sala F, Gorling A (2003). Chem Phys Lett 372:538

    CAS  Google Scholar 

  64. Hieringer W, Della Sala F, Gorling A (2004). Chem Phys Lett 383:115

    CAS  Google Scholar 

  65. Teale AM, Tozer DJ (2004). Chem Phys Lett 383:109

    CAS  Google Scholar 

  66. Arbuznikov AV, Kaupp M (2004). Chem Phys Lett 386:8

    CAS  Google Scholar 

  67. Teale AM, Tozer DJ (2005). Phys Chem Chem Phys 2991:7

    Google Scholar 

  68. Jaramillo J, Scuseria GE, Ernzerhof M (2003). J Chem Phys 118:1068

    CAS  Google Scholar 

  69. Karasiev VV (2003). J Chem Phys 118:8576

    CAS  Google Scholar 

  70. Arbuznikov AV, Kaupp M, Bahmann H (2006). 124:204102

  71. Arbuznikov AV, Kaupp M (2004). Chem Phys Lett 391:16

    CAS  Google Scholar 

  72. Arbuznikov AV, Kaupp M (2004). Chem Phys Lett 381:495

    Google Scholar 

  73. Teale AM, Tozer DJ (2005). J Chem Phys 122:034101

    Google Scholar 

  74. Fabiano E, Della Sala F (2006). Chem Phys Lett 418:492

    Google Scholar 

  75. Weimer M, Hieringer W, Della Sala F, Görling A (2005). Chem Phys 209:309

    Google Scholar 

  76. Fabiano E, Della Sala F, Cingolani R, Weimer M, Görling A (2005). J Phys Chem A 109:3078

    CAS  Google Scholar 

  77. Le Guennic B, Hieringer W, Gorling A, Autschbach J (2005). J Phys Chem A 109:4836

    CAS  Google Scholar 

  78. Kossev I, Fahrenholz S, Gorling A, Schalley CA, Sokolowski M (2004). Synth Met 147:159

    CAS  Google Scholar 

  79. Della Sala F, Görling A (2003). J Chem Phys 118:10439

    CAS  Google Scholar 

  80. Zhou Z, Chu S-I (2005). Phys Rev A 71:022513

    Google Scholar 

  81. Görling A (1993). Phys Rev A 47:2783

    Google Scholar 

  82. Görling A (2000). Phys Rev Lett 85:4229

    Google Scholar 

  83. Görling A (2005). J Chem Phys 123:062203

    Google Scholar 

  84. Gunnarsson O, Lundqvist BI (1976). Phys Rev B 10:4274

    Google Scholar 

  85. Ziegler T, Rauk A, Baerends EJ (1977). Theor Chim Acta 43:261

    CAS  Google Scholar 

  86. von Barth U (1979). Phys Rev A 20:1693

    Google Scholar 

  87. Daul C (1994). Int J Quantum Chem 52:867

    CAS  Google Scholar 

  88. Frank I, Hutter J, Marx D, Parrinello M (1998). J Chem Phys 108:4060

    CAS  Google Scholar 

  89. Filatov M, Shaik S (1998). Chem Phys Lett 288:689

    CAS  Google Scholar 

  90. Filatov M, Shaik S (1999). J Chem Phys 110:116

    CAS  Google Scholar 

  91. Grimm S, Nonnenberg C, Frank I (2003). J Chem Phys 119:11574

    CAS  Google Scholar 

  92. Rinkevicius I, Salek P, Vahtras O, Å gren H (2003). J Chem Phys 119:34

    CAS  Google Scholar 

  93. Vitale V, Della Sala F, Grling A (2005). J Chem Phys 122:24410

    Google Scholar 

  94. Görling A (1999). Phys Rev A 59:3359

    Google Scholar 

  95. Bande A, Lchow A, Della Sala F, Grling A (2006). J Chem Phys 124:114114

    Google Scholar 

  96. Hesselmann A (2005). J Chem Phys (2005) 122:244108

    CAS  Google Scholar 

  97. Hesselmann A (2006). Phys Chem Chem Phys (2005) 8:563

    CAS  Google Scholar 

  98. Grabowski I, Hirata S, Ivanov S, Bartlett R (2002). J Chem Phys 116:4415

    CAS  Google Scholar 

  99. Bartlett RJ, Grabowski I, Hirata S, Ivanov S (2005). J Chem Phys 122:034104

    Google Scholar 

  100. Roothaan CCJ (1960). Rev Mod Phys 32:179

    Google Scholar 

  101. Krebs S (1999). Comp Phys Comm 116:137

    CAS  Google Scholar 

  102. Casida M (1995). Phys Rev A 51:2005

    CAS  Google Scholar 

  103. Turbomole, Ahlrichs R, Bär M, Baron HP, Bauernschmitt R, Böcker S, Ehrig M, Eikorn K, Elliot S, Furche F, Haase F, Häser M, Horn H, Huber C, Huniar U, Kattaneck M, Kölmel C, Kollwitz M, Kay K, Ochsenfeld C, Öhm H, Schäfer A, Schneider U, Treutler O, von Arnim M, Weigend F, Weis P, Weiss H, University of Karlsruhe, Germany, since 1988

  104. Ahlrichs R, Bär M, Häser M, Horn H, Kölmel C (1989). Chem Phys Lett 162:165

    CAS  Google Scholar 

  105. Häser M, Ahlrichs R (1989). J Comput Chem 10:104

    Google Scholar 

  106. Horn H, Weiss H, Häser M, Ehrig M, Ahlrichs R (1991). J Comput Chem 12:1058

    CAS  Google Scholar 

  107. Treutler O, Ahlrichs R (1995). J Chem Phys 102:346

    CAS  Google Scholar 

  108. Foresman J, Head-Gordon M, Pople JA (1992). J Phys Chem 96:135

    CAS  Google Scholar 

  109. Schäfer A, Huber H, Ahlrichs R (1994). J Chem Phys 100:5829

    Google Scholar 

  110. NIST atomic spectra database

  111. Hirata S, Head-Gordon M (1999). Chem Phys Lett 302:375

    CAS  Google Scholar 

  112. Hirata S, Lee TJ, Head-Gordon M (1999). J Chem Phys 111:8904

    CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. National Nanotechnology Laboratory (NNL) of INFM-CNR, Università degli Studi di Lecce, Via per Arnesano-Distretto Tecnologico, 73100, Lecce, Italy

    Fabio Della Sala

Authors
  1. Fabio Della Sala
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Fabio Della Sala.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Sala, F.D. The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules. Theor Chem Account 117, 981–989 (2007). https://doi.org/10.1007/s00214-006-0218-x

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00214-006-0218-x

Keywords

Search

Navigation