Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 73, Issue 3, 2006, Pages

  Gori Giorgi, Paola ^a   Savin, Andreas ^a  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION ENERGY DENSITY FUNCTIONALS; ELECTRON-ELECTRON COALESCENCE; OVERHAUSER MODEL; PARAMETRIZATION; ZERO ELECTRON-ELECTRON DISTANCE;

CORRELATION THEORY; ELECTRON GAS; ELECTRONS; PROBABILITY DENSITY FUNCTION;

COALESCENCE;

EID: 33644908462     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.73.032506     Document Type: Article

References (53)

1. W. Kohn, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.71.1253 71, 1253 (1999).
2. A. E. Mattsson, Science SCIEAS 0036-8075 10.1126/science.1077710 298, 759 (2002).
3. A Primer in Density Functional Theory, edited by, C. Fiolhais, F. Nogueira, and, M. Marques, (Springer-Verlag, Berlin, 2003).
4. W. Kohn, Y. Meir, and D. E. Makarov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.4153 80, 4153 (1998).
5. H. Ikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1383587 115, 3540 (2001);
6. M. Kamiya, T. Tsuneda, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1501132 117, 6010 (2002);
7. T. T. Y. Tawada, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1688752 120, 8425 (2004).
8. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564060 118, 8207 (2003).
9. R. Baer and D. Neuhauser, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.043002 94, 043002 (2005).
10. H. Stoll and A. Savin, in Density Functional Method in Physics, edited by, R. M. Dreizler, and, J. da Providencia, (Plenum, Amsterdam, 1985);
11. A. Savin, in Recent Developments and Applications of Modern Density Functional Theory, edited by, J. M. Seminario, (Elsevier, Amsterdam, 1996);
12. T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)00758-6 275, 151 (1997);
13. R. Pollet, A. Savin, T. Leininger, and H. Stoll, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1430739 116, 1250 (2002);
14. J. Toulouse, F. Colonna, and A. Savin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1824896 122, 014110 (2005).
15. R. Pollet, F. Colonna, T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10395 91, 84 (2003);
16. J. Toulouse (private communication).
17. J. Toulouse, F. Colonna, and A. Savin, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.70.062505 70, 062505 (2004).
18. J. G. Ángyán, I. C. Gerber, A. Savin, and J. Toulouse, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.72.012510 72, 012510 (2005);
19. I. Gerber and J. G. Ángyán, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005.08.060 415, 100 (2005).
20. S. Yamanaka, K. Kusakabe, K. Nakata, T. Takada, and K. Yamaguchi, physics/0508121.
21. M. Levy, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 76, 6062 (1979).
22. J. Toulouse and A. Savin, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 (to be published).
23. A. W. Overhauser, Can. J. Phys. CJPHAD 0008-4204 73, 683 (1995).
24. P. Gori-Giorgi and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.155102 64, 155102 (2001).
25. J. Toulouse, P. Gori-Giorgi, and A. Savin, Theor. Chem. Acc. TCACFW 1432-881X 114, 305 (2005).
26. T. Kato, Commun. Pure Appl. Math. CPMAMV 0010-3640 10, 151 (1957).
27. R. T. Pack and B. Brown, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1727605 45, 556 (1966);
28. A. K. Rajagopal, J. C. Kimball, and M. Banerjee, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.18.2339 18, 2339 (1978).
29. W. Kutzelnigg and J. D. Morgan III, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462811 96, 4484 (1992);
30. W. Kutzelnigg and J. D. Morgan III, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463358 97, 8821 (E) (1992);
31. J. D. Morgan III and W. Kutzelnigg, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100112a051 97, 2425 (1993).
32. X.-Y. Pan and V. Sahni, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1605933 119, 7083 (2003);
33. I. Silanes, J. M. Ugalde, and R. J. Boyd, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 527, 27 (2000), and references therein.
34. J. Cioslowski, B. B. Stefanov, A. Tan, and C. J. Umrigar, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470437 103, 6093 (1995).
35. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.12947 46, 12947 (1992);
36. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 56, 7018 (E) (1997);
37. P. Gori-Giorgi and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.165118 66, 165118 (2002).
38. For a calculation of the second derivative at r12 =0 of the pair density in the special case of the uniform electron gas, see Y. Ousaka, H. Suehiro, and H. Yasuhara, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/18/23/011 18, 4471 (1985), and Ref..
39. J. P. Perdew, A. Savin, and K. Burke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.51.4531 51, 4531 (1995);
40. A. D. Becke, A. Savin, and H. Stoll, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01114982 91, 147 (1995).
41. J. C. Kimball, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.14.2371 14, 2371 (1976);
42. see also P. Ziesche and J. Cioslowski, Physica A PHYADX 0378-4371 356, 598 (2005).
43. P. Gori-Giorgi and A. Savin, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.71.032513 71, 032513 (2005).
44. R. Asgari, M. Polini, B. Davoudi, and M. P. Tosi, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(02)00782-2 125, 139 (2003).
45. J. Cioslowski and P. Ziesche, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.125105 71, 125105 (2005).
46. Z. Qian, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.035106 73, 035106 (2006).
47. B. Davoudi, M. Polini, R. Asgari, and M. P. Tosi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.075110 66, 075110 (2002).
48. J. P. Perdew and K. Schmidt, in Density Functional Theory and Its Applications to Materials, edited by, V. VanDoren, (AIP, Melville, NY, 2001), pp. 1-20 and references therein.
49. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996);
50. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 78, 1396 (1997).
51. S. Paziani, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet, Phys. Rev. B (to be published).
52. A. Savin and H.-J. Flad, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560560417 56, 327 (1995);
53. J. Toulouse, A. Savin, and H.-J. Flad, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20259 100, 1047 (2004).