Exploring biorthonormal transformations of pair-correlation functions in atomic structure variational calculations

Journal of Physics B: Atomic, Molecular and Optical Physics

Volumn 43, Issue 7, 2010, Pages

  Verdebout, S ^a   Jonsson P ^b   Gaigalas, G ^c   Godefroid, M ^a   Fischer, C Froese ^d  

^a UNIVERSITÉ LIBRE DE BRUXELLES   (Belgium)

^b MALMÖ UNIVERSITY   (Sweden)

^c VILNIUS UNIVERSITY   (Lithuania)

^d NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SETS; ATOMIC CORE; ATOMIC STRUCTURE; BASIS SETS; COMPLETE ACTIVE SPACE; COMPUTATIONAL SCHEMES; CONFIGURATION STATE FUNCTIONS; CORE ELECTRONS; CORE-VALENCE CORRELATION EFFECTS; CORRELATION EFFECT; GENERALIZED EIGENVALUE PROBLEMS; LOCALIZED ORBITALS; MULTI REFERENCE; MULTICONFIGURATION; MULTICONFIGURATION HARTREE-FOCK; NONORTHOGONAL ORBITALS; ONE-ELECTRON BASIS; ORBITAL BASIS; ORTHONORMAL; ORTHONORMAL ORBITALS; PAIR CORRELATION FUNCTIONS; TOTAL ENERGY; VALENCE ELECTRON; VARIATIONAL CALCULATION;

BERYLLIUM; CORRELATION DETECTORS; EIGENVALUES AND EIGENFUNCTIONS; VARIATIONAL TECHNIQUES;

CORRELATION METHODS;

EID: 77949726576     PISSN: 09534075     EISSN: 13616455     Source Type: Journal    
DOI: 10.1088/0953-4075/43/7/074017     Document Type: Article

References (70)

1. Kozlov M G 2004 Int. J. Quantum Chem. 100 336
2. Dzuba V A, Flambaum V V and Kozlov M G 1996 Phys. Rev. A 54 3948
3. Dzuba V A and Flambaum V V 2007 Phys. Rev. A 75 052504
4. Safronova M S, Kozlov M G, Johnson W R and Jiang D 2009 Phys. Rev. A 80 012516
5. Lindgren I and Morrison J 1982 Atomic Many-Body Theory (Springer Series on Atoms and Plasmas vol 3) (Berlin: Springer)
6. Lindgren I and Mukherjee D 1987 Phys. Rep. 2 93
7. Li X and Paldus J 2003 J. Chem. Phys. 119 5320
8. Bartlett R J and Musiał M 2007 Rev. Mod. Phys. 79 291
9. Majumder S, Merlitz H, Gopakumar G, Das B P, Mahapatra U S and Mukherjee D 2002 Astrophys. J. 574 513-7
10. Nataraj H S, Sahoo B K, Chaudhuri R K and Mukherjee D 2007 J. Phys. B: At. Mol. Opt. Phys. 40 3153-62
11. Sahoo B K and Das B P 2008 Phys. Rev. A 773 062516
12. Roos B O 1987 The complete active space self-consistent field method and its applications in electronic structure calculations Advances in Chemical Physics Ab Initio Methods in Quantum Chemistry II ed K P Lawley (Chichester: Wiley) chapter 69 pp 399-445
13. Finley J, Malmqvist P-, Roos B O and Serrano-Andrés L 1998 Chem. Phys. Lett. 288 299
14. Celani P and Werner H-J 2000 J. Chem. Phys. 112 5546
15. Froese Fischer C, Brage T and Jönsson P 1997 Computational Atomic Structure: An MCHF Approach (Bristol: Institute of Physics Publishing)
16. Grant I P 2007 Relativistic Quantum Theory of Atoms and Molecules. Theory and Computation (Atomic, Optical and Plasma Physics) (New York: Springer)
17. Froese Fischer C 1993 J. Phys. B: At. Mol. Opt. Phys. 26 855-62
18. Godefroid M and Froese Fischer C 1999 J. Phys. B: At. Mol. Opt. Phys. 32 4467-83
19. Godefroid M and Froese Fischer C 1999 Phys. Rev. A 60 R2637-40
20. Froese Fischer C 1977 The Hartree-Fock Method for Atoms. A Numerical Approach (New York: Wiley)
21. Indelicato P 1995 Phys. Rev. A 51 1132-1145
22. Godefroid M, Jönsson P and Froese Fischer C 1998 Phys. Scr. T 78 33-46
23. Froese Fischer C and Saxena K M S 1974 Phys. Rev. A 9 1498-1506
24. Froese Fischer C and Saxena K M S 1975 Phys. Rev. A 12 2281-87
25. Malmqvist P- 1986 Int. J. Quantum Chem. XXX 479-94
26. Olsen J, Godefroid M, Jönsson P, Malmqvist P- and Froese Fischer C 1995 Phys. Rev. E 52 4499-4508
27. Hylleraas E A and Undheim B 1930 Z. Phys. 65 759
28. MacDonald J K L 1933 Phys. Rev. 43 830
29. Godefroid M, Van Meulebeke G, Jönsson P and Froese Fischer C 1997 Z. Phys. D 42 193-201
30. Lindgren I and Salomonson S 1980 Phys. Scr. 21 335-42
31. Morrison J C and Froese Fischer C 1987 Phys. Rev. A 35 2429-39
32. Löwdin P O 1955 Phys. Rev. 97 1474-89
33. McWeeny R 1992 Methods of Molecular Quantum Mechanics (London: Academic)
34. Zatsarinny O 1996 Comput. Phys. Commun. 98 235-54
35. Zatsarinny O and Froese Fischer C 2000 Comput. Phys. Commun. 124 247-89
36. Fritzsche S, Koike F, Sienkiewicz J E and Vaeck N 1999 Phys. Scr. T 80 479-81
37. Indelicato P and Desclaux J P 2007 MCDFGME, a multiconfiguration Dirac-Fock and general matrix elements program, release 2007 http://dirac.spectro.jussieu.fr/mcdf
38. Fano U 1965 Phys. Rev. A 140 67-75
39. Hibbert A, Froese Fischer C and Godefroid M 1988 Comput. Phys. Commun. 51 285-93
40. Hibbert A and Froese Fischer C 1991 Comput. Phys. Commun. 64 417-30
41. Froese Fischer C and Tachiev G 2004 At. Data Nucl. Data Tables 87 1-184
42. Froese Fischer C, Tachiev G and Irimia A 2006 At. Data Nucl. Data Tables 92 607
43. Froese Fischer C, Tachiev G, Gaigalas G and Godefroid M R 2007 Comput. Phys. Commun. 176 559-79
44. Jönsson P, He X, Froese Fischer C and Grant I P 2007 Comput. Phys. Commun. 177 597-622
45. Moshinsky M and Seligman T H 1971 Ann. Phys. 66 311-34
46. Borgoo A, Scharf O, Gaigalas G and Godefroid M 2010 Comput. Phys. Commun. 181 426-39
47. Olsen J, Roos B O, Jørgensen P and Jensen H J Aa 1988 J. Chem. Phys. 89 2185-92
48. Jönsson P, Gaigalas G, Godefroid M R and Froese Fischer C 2010 The biopair atomic-structure package for large-scale calculations (in progress)
49. Byron F W Jr and Joachain C J 1967 Phys. Rev. A 157 162-78
50. Sims J S and Hagstrom S A 1971 Phys. Rev. A 4 908
51. Bunge C F 1976 Phys. Rev. A 14 1965-78
52. Mrtensson A-M 1979 J. Phys. B: At. Mol. Phys. 12 3995-4012
53. Salomonson S, Lindgren I and Mrtensson 1980 Phys. Scr. 21 351
54. Morrison J C 1986 Phys. Scr. 34 423-6
55. Morrison J C 1988 J. Phys. B: At. Mol. Opt. Phys. 21 2915-21
56. Salomonson S and ster P 1990 Phys. Rev. A 41 4670
57. Mrtensson A-M, Alexander S A, Adamowicz L, Oliphant N, Olsen J, ster P, Quiney H M, Salomonson S and Sundholm D 1991 Phys. Rev. A 43 3355-64
58. Lindroth E, Persson H, Salomonson S and Mrtensson-Pendrill A-M 1992 Phys. Rev. A 45 1493-96
59. Chung K T, Zhu X-W and Wang Z-W 1993 Phys. Rev. A 47 1740
60. Weiss A W 1995 Phys. Rev. A 51 1067-79
61. Olsen J, Pettersson L G M and Sundholm D 1994 J. Phys. B: At. Mol. Opt. Phys. 27 5575-86
62. King F W 1993 J. Chem. Phys. 99 3622
63. Harris F E, Frolov A M and Smith V H Jr 2004 J. Chem. Phys. 120 3040
64. Büsse G and Kleindienst H 1995 Phys. Rev. A 51 5019
65. Pachucki K and Komasa J 2004 Phys. Rev. Lett. 92 213001
66. Stanke M, Komasa J, Bubin S and Adamowicz L 2009 Phys. Rev. A 80 022514
67. Hill R N 1985 J. Chem. Phys. 3 1173
68. Froese Fischer C 1973 J. Comput. Phys. 13 502-21
69. Vaeck N, Godefroid M and Froese Fischer C 1992 Phys. Rev. A 46 3704-16
70. Zatsarinny O and Froese Fischer C 2000 J. Phys. B: At. Mol. Opt. Phys. 33 313-41