Skip to main content
SpringerLink
Log in

Total Energy and Related Properties

  • Chapter
Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 67))

Summary

Computational aspects related to the evaluation of total energy and energy-related properties with quantum mechanical programs are discussed; examples are reported, with reference to the Hartree-Fock periodic LCAO CRYSTAL code.

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

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 84.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Gaussian 92, Revision C. 4, M. J. Frisch, G. W. Thicks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1992.

    Google Scholar 

  2. B.G. Johnson, P.M.W. Gill and J.A. Pople, J. Chem. Phys. 98, 5612 (1993).

    Article  CAS  Google Scholar 

  3. A. Garcia, C. Elsässer, Jing Zhu, S. G. Louie and M.L. Cohen, Phys. Rev. B 46, 9829 (1992).

    Article  CAS  Google Scholar 

  4. C. Filippi, D.J. Singh and C.J. Umrigar, Phys. Rev. B 50, 14947 (1994).

    Article  CAS  Google Scholar 

  5. F. Sim, A. St-Amant, I. Papai and D.R. Salahub, J. Am. Chem. Soc. 114, 4391 (1992).

    Article  CAS  Google Scholar 

  6. A. Szabo and N.S. Ostlund, Modem Quantum Chemistry, McGraw-Hill, New York (1993).

    Google Scholar 

  7. J.P. Perdew, Phys. Rev. B 33, 8822 (1986). (errata: ibid. 34, 7406 (1986). J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).

    Article  CAS  Google Scholar 

  8. R. Dovesi, C. Roetti, C. Freyria Fava, E. Apra, V.R. Saunders and N.M. Harrison, Phil. TVans. R. Soc. Lond. A 341, 203 (1992).

    Article  CAS  Google Scholar 

  9. M. Prencipe, A. Zupan, R. Dovesi, E. Apra and V.R. Saunders, Phys. Rev B 51, 3391 (1995).

    Article  CAS  Google Scholar 

  10. M. Prencipe Tesi di laurea, Università di Torino, Torino(1990).

    Google Scholar 

  11. C. Pisani, R. Dovesi and C. Roetti, Lecture Notes in Chemistry, vol 48, Springer, Heidelberg (1988).

    Google Scholar 

  12. R. Dovesi, C. Pisani, C. Roetti, M. Causà and V.R. Saunders, CRYSTAL88, QCPE program N.577, Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana (1989). R. Dovesi, V.R. Saunders and C. Roetti, CRYSTAL92 User’s Manual, Gruppo di Chimica Teorica, University di Torino, Torino (1992).

    Google Scholar 

  13. S. FVoyen and M.L. Cohen, J. Phys. C: Solid State Phys. 19, 2623 (1986).

    Article  CAS  Google Scholar 

  14. H.J.F. Jansen and A.J. FVeeman, Phys. Rev. B 33, 8629 (1986).

    Article  CAS  Google Scholar 

  15. J.L. Feldman, M.J. Mehl and H. Krakauer, Phys. Rev. B 35, 6395 (1987).

    Article  CAS  Google Scholar 

  16. G. te Velde and E.J. Baerends, Phys. Rev. B 44, 7888 (1991).

    Article  Google Scholar 

  17. P. Cortona, Phys. Rev. B 44, 8454 (1991).

    Article  Google Scholar 

  18. C.O. Rodriguez and M. Methfessel, Phys. Rev. B 45, 90 (1992).

    Article  CAS  Google Scholar 

  19. L. Pueyo, V. Luana, M. Florez and E. Francisco Structure, Interactions and Reactivity ed. S. Fraga (Amsterdam: Elsevier), vol. B, p.504 (1992).

    Google Scholar 

  20. E. Aprà, M. Causà, M. Prencipe, R. Dovesi, V.R. Saunders, J. Phys. Cond. Matter 5, 2969 (1993).

    Article  Google Scholar 

  21. H. Spetzler, C.G. Sammis and R.I. O’Connell, J. Phys. Chem. Solids 33, 1727 (1972).

    Article  CAS  Google Scholar 

  22. M. Causà, R.Dovesi and C.Roetti, Phys. R.v. B 43, 11937 (1991).

    Google Scholar 

  23. R. Dovesi, M. Causà, R. Orlando, C. Roetti, and V.R. Saunders, J. Chem. Phys. 92, 7402 (1990).

    Article  CAS  Google Scholar 

  24. L. Ojamäe, K. Hermansson, R. Dovesi, C. Roetti, and V.R. Saunders, J. Chem. Phys. 100, 2128 (1994).

    Article  Google Scholar 

  25. M. Causà’, R. Dovesi, C. Pisani and C. Roetti, Surface Sci. 175, 551 (1986).

    Article  Google Scholar 

  26. M. Causà, R. Dovesi, and F. Ricca, Surface Science 280, 1 (1993).

    Article  Google Scholar 

  27. R. Orlando, R. Dovesi, R Azavant, N.M. Harrison and V.R. Saunders, J. Phys. Cond. Matter 6, 8573 (1994).

    Article  CAS  Google Scholar 

  28. W.C. Mackrodt, N.M. Harrison, V.R. Saunders, N.L. Allan, M.D. Towler, E. Apra and R. Dovesi, Phil. Mag. A 68, 653 (1993).

    Article  CAS  Google Scholar 

  29. M. Catti, G. Valerio, R. Dovesi and M. Causà, Phys. Rev. B, 49, 14179 (1994).

    Article  CAS  Google Scholar 

  30. R. Dovesi and R. Orlando Phase Trans. 52, 151 (1994).

    Article  CAS  Google Scholar 

  31. J.M. Ricart, R. Dovesi, C. Roetti and V.R. Saunders Phys. Rev. B 52, 2381 (1995).

    Article  CAS  Google Scholar 

  32. M. Catti, A. Pavese, E. Aprà and C. Roetti, Phys. Chem. Minerals 20, 104 (1993).

    Article  CAS  Google Scholar 

  33. M. Catti, A. Pavese, R. Dovesi and V. R. Saunders, Phys. Rev. B 47 9189, (1993).

    Article  CAS  Google Scholar 

  34. M. Catti, G. Valerio and R. Dovesi, Phys. Rev. B 51, 7741 (1995).

    Article  Google Scholar 

  35. Ph. D’Arco, G. Sandrone, R. Dovesi, R. Orlando and V.R. Saunders Phys. Chem. Minerals 20, 407 (1993).

    Google Scholar 

  36. L. W. Finger and R. M. Hazen, Acta Cryst. B 47, 561 (1991).

    Article  Google Scholar 

  37. A.M. Dziewonski and D.L. Anderson, Phys. Earth Planet. Int. 25, 297 (1981).

    Google Scholar 

  38. E. Ito and E. Takahashi, J. Geophys. Res. 94, 10637 (1991).

    Article  Google Scholar 

  39. N. L. Ross and R. M. Hazen Phys. Chem. Minerals 17, 228 (1990).

    Article  CAS  Google Scholar 

  40. M. A. Glazer, Acta Cryst. B 28, 3384 (1972).

    Article  CAS  Google Scholar 

  41. Y. Wang, F. Guyot, A. Yaganeh-Haeri and R. C. Liebermann, Sciences, 248, 468 (1990).

    Article  CAS  Google Scholar 

  42. T. Yagi, H.K. Mao, P.M. Bell Phys. Chem. Minerals, 3, 97 (1978).

    Article  CAS  Google Scholar 

  43. M. O’Keeffe, H. T. Mao and J. O. Bell, Phys. Chem. Minerals 4, 299 (1979).

    Article  Google Scholar 

  44. R. J. Hemley, D. J. Jackson and R. G. Gordon, Phys. Chem. Minerals 14, 2 (1987).

    Article  CAS  Google Scholar 

  45. Y. Kudoh, E. Ito and H. Takeda, Phys. Chem. Minerals 14, 350 (1987).

    Article  CAS  Google Scholar 

  46. Ph. D’Arco, G. Sandrone, R. Dovesi, E. Apra and V.R. Saunders Phys. Chem. Minerals 21, 285 (1994).

    Google Scholar 

  47. N. W. Ashcroft, and N. d. Mermin, Solid State Physics, (Holt-Saunders, 1976 ), p. 459.

    Google Scholar 

  48. R. Dovesi, C. Roetti, C. Freyria Fava, M. Prencipe and V.R. Saunders, Chem. Phys. 156, 11 (1991).

    Article  CAS  Google Scholar 

  49. M. Catti, R. Dovesi, A. Pavese and V.R. Saunders, J. Phys. Cond. Matter 3, 4151 (1991).

    Article  CAS  Google Scholar 

  50. M. Catti, A. Pavese, R. Dovesi, C. Roetti and C. Causà, Phys. Rev. B 44, 3509 (1991).

    Article  CAS  Google Scholar 

  51. S. Hull, T. W. D. Farley, W. Hayes and M. T. Hutchings, J. Nucl Mater. 160, 125 (1988).

    Article  CAS  Google Scholar 

  52. Y. Sumino, L. O. Anderson and I. Susuki, Phys. Chem. Minerals 9, 38 (1983).

    Article  CAS  Google Scholar 

  53. R. A. Bartels and V. H. Vettro, J. Phys. Chem Solids 33, 1991 (1972).

    Google Scholar 

  54. R. Colle and O. Salvetti, J. Chem. Phys. 93, 534 (1990).

    Article  CAS  Google Scholar 

  55. Ph. D’Arco, M. Causà, C. Roetti and B. Silvi, Phys. Rev. B 47, 3522 (1993).

    Article  Google Scholar 

  56. N. M. Harrison, V. R. Saunders, E. Aprà, M. Causà and R. Dovesi, J. Phys. Cond. Matter 4, L261 (1992).

    Article  CAS  Google Scholar 

  57. F. Freyria Fava, Tesi di Laurea, Universita di Torino, Torino (1995).

    Google Scholar 

  58. R. Dovesi, M. Causà, R. Orlando, C. Roetti and V.R. Saunders J. Chem. Phys. 92, 7404 (1990).

    Article  Google Scholar 

  59. The Handbook of chemistry and Physics, 72nd ed., edited by David R. Lide (CRC Press, Boca Raton, FL, 1991–92).

    Google Scholar 

  60. F. L. Hill, An introduction to statistical Thermodinamics, (Addison Wesley, 1960 ), p 100

    Google Scholar 

  61. J. A. Gaber, and A. V. Granato, Phys. Rev. B 11, 3990 (1975).

    Article  Google Scholar 

  62. J. E. Rapp, and H. D. Merchant, J. Appl. Phys. 44, 3919 (1973).

    Article  CAS  Google Scholar 

  63. G. Liebfried and W. Ludwig, Solid State Physics, 12, 275 (1961).

    Article  Google Scholar 

  64. J. T. Lewis, A. Lehoczky, and C. V. Briscoe, Phys. Rev. B 161, 877 (1967); L. S. Ching, J. P. Day, and A. L. Ruoff, J. Appl. Phys. 44, 1017 (1973); W. C. Overton, and R. T. Swim, Phys. Rev B 84, 758 (1951).

    Google Scholar 

  65. S. Haussühl, Z. Phys. 159, 223 (1960).

    Article  Google Scholar 

  66. W. G. Wyckoff, Crystal Structures, 2nd ed. (Wiley, New York, 1968), vol 1.

    Google Scholar 

  67. V. S. Urusov, and V. U. Blinov, Izves. Ak. Nauk SSSR, Ser. Khimichestraya 12, 278 (1970).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Inorganic, Physical and Materials Chemistry, University of Torino, via Giuria 5, I-10125, Torino, Italy

    Roberto Dovesi

Authors
  1. Roberto Dovesi
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Department of Inorganic, Physical and Materials Chemistry, University of Torino, Via Giuria 5, I-10125, Torino, Italy

    Cesare Pisani

Rights and permissions

Reprints and permissions

Copyright information

© 1996 Springer-Verlag Berlin Heidelberg

About this chapter

Cite this chapter

Dovesi, R. (1996). Total Energy and Related Properties. In: Pisani, C. (eds) Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials. Lecture Notes in Chemistry, vol 67. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-61478-1_11

Download citation

  • DOI: https://doi.org/10.1007/978-3-642-61478-1_11

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-61645-0

  • Online ISBN: 978-3-642-61478-1

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation