Density functional theory in periodic systems using local Gaussian basis sets

Computer Physics Communications

Volumn 98, Issue 1-2, 1996, Pages 181-205

  Towler, Michael D ^a   Zupan, Ales ^b   Causà, Mauro ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b JO EF STEFAN INSTITUTE   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SOFTWARE; CORRELATION METHODS; INTEGRATION; PROBABILITY DENSITY FUNCTION; SOLIDS;

DENSITY FUNCTIONAL THEORY (DFT); EXCHANGE CORRELATION POTENTIAL; LOCAL GAUSSIAN FUNCTIONS; SOFTWARE PACKAGE CRYSTAL;

CRYSTALLINE MATERIALS;

EID: 0030271016     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/0010-4655(96)00078-1     Document Type: Article

References (48)

1. C. Pisani, R. Dovesi and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Systems (Springer-Verlag, Berlin, 1988); R. Dovesi, C. Pisani, C. Roetti, M. Causà and V.R. Saunders, CRYSTAL 88 - An ab initio all electron LCAO Hartree-Fock program for periodic systems. QCPE Pgm. N. 577, Quantum Chemistry Program Exchange (Indiana University, Bloomington, Indiana, 1989); R. Dovesi, V.R. Saunders and C. Roetti, CRYSTAL 92 User Documentation (University of Torino and SERC Daresbury Laboratory, 1992).
2. C. Pisani, R. Dovesi and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Systems (Springer-Verlag, Berlin, 1988); R. Dovesi, C. Pisani, C. Roetti, M. Causà and V.R. Saunders, CRYSTAL 88 - An ab initio all electron LCAO Hartree-Fock program for periodic systems. QCPE Pgm. N. 577, Quantum Chemistry Program Exchange (Indiana University, Bloomington, Indiana, 1989); R. Dovesi, V.R. Saunders and C. Roetti, CRYSTAL 92 User Documentation (University of Torino and SERC Daresbury Laboratory, 1992).
3. C. Pisani, R. Dovesi and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Systems (Springer-Verlag, Berlin, 1988); R. Dovesi, C. Pisani, C. Roetti, M. Causà and V.R. Saunders, CRYSTAL 88 - An ab initio all electron LCAO Hartree-Fock program for periodic systems. QCPE Pgm. N. 577, Quantum Chemistry Program Exchange (Indiana University, Bloomington, Indiana, 1989); R. Dovesi, V.R. Saunders and C. Roetti, CRYSTAL 92 User Documentation (University of Torino and SERC Daresbury Laboratory, 1992).
4. CRYSTAL 95, Università di Torino and Daresbury Laboratory, to be published.
5. As presented, for example, in A. Zupan and M. Causà, Int. J. Quant. Chem. 56 (1995) 337.
6. G. te Velde, Numerical Integration and other Methodological Aspects of Band Structure Calculations, Dissertation (V. Universiteit Amsterdam, Amsterdam, 1990); G. te Velde and E.J. Baerends, Phys. Rev. B 44 (1991) 7888.
7. G. te Velde, Numerical Integration and other Methodological Aspects of Band Structure Calculations, Dissertation (V. Universiteit Amsterdam, Amsterdam, 1990); G. te Velde and E.J. Baerends, Phys. Rev. B 44 (1991) 7888.
8. M. Causà, R. Dovesi, C. Pisani, R. Colle and A. Fortunelli, Phys. Rev. B 36 (1987) 891; M. Causà, R. Colle, A. Fortunelli and R. Dovesi, Phys. Scripta 38 (1988) 194.
9. M. Causà, R. Dovesi, C. Pisani, R. Colle and A. Fortunelli, Phys. Rev. B 36 (1987) 891; M. Causà, R. Colle, A. Fortunelli and R. Dovesi, Phys. Scripta 38 (1988) 194.
10. M. Causà, R. Dovesi and C. Roetti, Phys. Rev. B 43 (1991) 11937.
11. M. Causà and A. Zupan, Chem. Phys. Lett. 220 (1994) 145.
12. W. Kohn and L.J. Sham, Phys. Rev. 140 (1965) A1133.
13. C.W. Murray, G.J. Lamming, N.C. Handy and R.D. Amos, Chem. Phys. Lett. 199 (1992) 551.
14. M.W. Gill, B.G. Johnson, J.A. Pople and M.J. Frisch, Chem. Phys. Lett. 197 (1992) 499.
15. B.G. Johnson, P.M.W. Gill and J.A. Pople, J. Chem. Phys. 98 (1993) 5612.
16. R. Dovesi, C. Pisani, F. Ricca and C. Roetti, J. Chem. Soc.: Faraday Transactions II 70 (1974) 1381.
17. M.D. Towler, V.R. Saunders and R. Dovesi, to be published.
18. V.R. Saunders, C. Freyria-Fava, R. Dovesi, L. Salasco and C. Roetti, Mol. Phys. 77 (1992) 629.
19. M.D. Towler, N.L. Allan, N.M. Harrison, V.R. Saunders, W.C. Mackrodt and E. Aprà, Phys. Rev. B 50 (1994) 5041.
20. A. St. Amant and D.R. Salahub, Chem. Phys. Lett. 169 (1990) 387;
21. D.R. Salahub, Abst. Papers Am. Chem. Soc. 209 (1995) 6.
22. See, for example, R. Kutteh, E. Aprà and J. Nichols, Chem. Phys. Lett. 238 (1995) 173, and references therein.
23. F.E. Harris and H.J. Monkhorst, Phys. Rev. Lett. 23 (1969) 1026; HJ. Monkhorst and J.D. Pack, Phys. Rev. B 13 (1976) 5188.
24. F.E. Harris and H.J. Monkhorst, Phys. Rev. Lett. 23 (1969) 1026; HJ. Monkhorst and J.D. Pack, Phys. Rev. B 13 (1976) 5188.
25. A.D. Becke, J. Chem. Phys. 88 (1988) 2547.
26. A. Savin, J. Quant. Chem. S22 (1988) 457.
27. G. Stroud, Approximate Calculations of Multiple integrals (Prentice-Hall, Englewoods Cliffs, NJ, 1971).
28. V.I. Lebedev, Zh. Vychisl. Mat. Mat. Fiz. 16 (1976) 293; V.I. Lebedev, Sibirsk. Mat. Zh. 18 (1977) 132.
29. V.I. Lebedev, Zh. Vychisl. Mat. Mat. Fiz. 16 (1976) 293; V.I. Lebedev, Sibirsk. Mat. Zh. 18 (1977) 132.
30. W.H. Press, B.P. Flannery, S.A. Teukolsky and W.T. Vetterling, Numerical Recipes (Cambridge University Press, Cambridge 1988).
31. C.W. Murray, N.C. Handy and G.J. Laming, Mol. Phys. 78 (1993) 997.
32. J.S. Binkley, J.A. Pople and W.J. Hehre, J. Am. Chem. Soc. 102 (1980) 939.
33. M. Causà, R. Dovesi and C. Roetti, Phys. Rev. B 43 (1991) 11937.
34. R. Dovesi, C. Roetti, C. Freyria-Fava, E. Aprà, V.R. Saunders and N.M. Harrison, Phil. Trans. Roy. Soc. London A 341 (1992) 203.
35. B. Glötzel, B. Segall and O.K. Andersen, Solid State Commun. 36 (1980) 403.
36. M.T. Yin and M.L. Cohen, Phys. Rev. B 24 (1981) 6121.
37. A.K. McMahan, Phys. Rev. B 30 (1984) 5385.
38. M.S. Hybertsen and S.G. Louie, Phys. Rev. B 30 (1984) 5777.
39. S. Froyen and M.L. Cohen, Phys. Rev. B 29 (1984) 3770; J. Phys. C 19 (1986) 2623.
40. S. Froyen and M.L. Cohen, Phys. Rev. B 29 (1984) 3770; J. Phys. C 19 (1986) 2623.
41. H.J.F. Janssen and A.J. Freeman, Phys. Rev. B 33 (1986) 8629.
42. J.L. Feldman, M.J. Mehl and H. Krakauer, Phys. Rev. B 35 (1987) 6395.
43. C.O. Rodriguez and M. Methfessel, Phys. Rev. B 45 (1992) 90.
44. G. te Velde and E.J. Baerends, Phys. Rev. B 44 (1991) 7788.
45. G.K. Straub, J.B. Aiden, J.M. Wills, C.R. Sanchez-Castro and D.C. Wallace, Phys. Rev. B 50 (1994) 5055.
46. A.F. Wright and S.R. Atlas, Phys. Rev. B 50 (1994) 15248.
47. M.J. Frisch, et al. Gaussian 94, Revision B. 1 (Gaussian Inc., Pittsburgh, PA, 1995).
48. E.R. Davidson, S.A. Hagstrom, S.J. Chakravorty, V.M. Umar and C. Froese, Phys. Rev. A 44 (1991) 7071.