Benchmark calculations for reduced density-matrix functional theory

Journal of Chemical Physics

Volumn 128, Issue 18, 2008, Pages

  Lathiotakis, N N ^a,b,c   Marques, Miguel A L ^c,d,e  

^a THEORETICAL AND PHYSICAL CHEMISTRY INSTITUTE   (Greece)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c European Theoretical Spectroscopy Facility

^d UNIVERSITÉ LYON 1   (France)

^e UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMIZATION; ELECTRON CORRELATIONS; PROBLEM SOLVING; QUANTUM CHEMISTRY;

ATOMIZATION ENERGIES; BENCHMARK CALCULATIONS; REDUCED DENSITY-MATRIX FUNCTIONAL THEORY (RDMFT);

DENSITY FUNCTIONAL THEORY;

EID: 43949118088     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2899328     Document Type: Article

References (48)

1. T. L. Gilbert, Phys. Rev. B 12, 2111 (1975).
2. P.-O. Löwdin, Phys. Rev. 97, 1474 (1954).
3. A. Coleman, Rev. Mod. Phys. 35, 668 (1963).
4. N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, Phys. Rev. B 75, 195120 (2007).
5. J. M. Herbert and J. E. Harriman, J. Chem. Phys. 118, 10835 (2003).
6. A. M. K. Müller, Phys. Lett. 105A, 446 (1984).
7. S. Goedecker and C. J. Umrigar, Phys. Rev. Lett. 81, 866 (1998).
8. M. A. Buijse, Ph.D. thesis, Vrije Universiteit Amsterdam, 1991; M. A. Buijse and E. J. Baerends, Mol. Phys. 100, 401 (2002).
9. K. Yasuda, Phys. Rev. A 63, 032517 (2001).
10. K. Yasuda, Phys. Rev. Lett. 88, 053001 (2002).
11. C. Kollmar, J. Chem. Phys. 121, 11581 (2004).
12. J. Cioslowski, K. Pernal, and M. Buchowiecki, J. Chem. Phys. 119, 6443 (2003).
13. K. Pernal and J. Cioslowski, J. Chem. Phys. 120, 5987 (2004).
14. J. Cioslowski and K. Pernal, Phys. Rev. B 71, 113103 (2005).
15. G. Csányi and T. A. Arias, Phys. Rev. B 61, 7348 (2000).
16. G. Csányi, S. Goedecker, and T. A. Arias, Phys. Rev. A 65, 032510 (2002).
17. O. Gritsenko, K. Pernal, and E. J. Baerends, J. Chem. Phys. 122, 204102 (2005).
18. M. Piris, Int. J. Quantum Chem. 106, 1093 (2006).
19. P. Leiva and M. Piris, J. Chem. Phys. 123, 214102 (2005).
20. P. Leiva and M. Piris, J. Mol. Struct.: THEOCHEM 770, 45 (2006).
21. P. Leiva and M. Piris, Int. J. Quantum Chem. 107, 1 (2007).
22. M. Piris, X. Lopez, and J. M. Ugalde, J. Chem. Phys. 126, 214103 (2007).
23. P. Leiva and M. Piris, J. Theor. Comput. Chem. 4, 1165 (2005).
24. N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, Phys. Rev. A 72, 030501 (R) (2005).
25. A. J. Cohen and E. J. Baerends, Chem. Phys. Lett. 364, 409 (2002).
26. V. N. Staroverov and G. E. Scuseria, J. Chem. Phys. 117, 2489 (2002).
27. J. M. Herbert and J. E. Harriman, Chem. Phys. Lett. 382, 142 (2003).
28. J. Cioslowski and K. Pernal, J. Chem. Phys. 111, 3396 (1999).
29. K. Pernal and J. Cioslowski, Chem. Phys. Lett. 412, 71 (2005).
30. N. Helbig, N. N. Lathiotakis, M. Albrecht and E. K. U. Gross, Europhys. Lett. 77, 67003 (2007).
31. K. Pernal and E. J. Baerends, J. Chem. Phys. 124, 014102 (2006).
32. K. Pernal, O. Gritsenko, and E. J. Baerends, Phys. Rev. A 75, 012506 (2007).
33. K. Pernal and J. Cioslowski, Phys. Chem. Chem. Phys. 9, 5956 (2007).
34. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
35. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 109, 42 (1998).
36. R. L. Frank, E. H. Lieb, R. Seiringer, and H. Siedentop, Phys. Rev. A 76, 052517 (2007).
37. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, M. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, Jr., J. Comput. Chem. 14, 1347 (1993).
38. R. Fletcher, Practical Methods of Optimization, 2nd ed. (Wiley, New York, 1987).
39. S. Goedecker and C. J. Umrigar, Phys. Rev. A 55, 1765 (1997).
40. K. Pernal, Phys. Rev. Lett. 94, 233002 (2005).
41. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
42. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
43. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
44. M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian 98, Revision A.9, Gaussian, Inc., Pittsburgh, PA, 1998.
45. See EPAPS Document No. E-JCPSA6-128-028814 for Tables containing our results of the application of RDMFT functionals, MP2, CCSD(T), and B3LYP on G2/92 test set of molecules. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
46. P. M. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 197, 499 (1992).
47. J. M. L. Martin, J. El-Yazal, and J.-P. Francois, Mol. Phys. 86, 1437 (1995).
48. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. 14, 545 (1978).