Iterative diagonalization for orbital optimization in natural orbital functional theory

Journal of Computational Chemistry

Volumn 30, Issue 13, 2009, Pages 2078-2086

  Piris, M ^a   Ugalde, J M ^a  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

1 RDM theory; G2 97 set of molecules; Natural orbital functional theory; One matrix theory; Orbital optimization; Scaling; Self consistent iterative diagonalization

Indexed keywords

1-RDM THEORY; G2/97 SET OF MOLECULES; NATURAL ORBITAL FUNCTIONAL THEORY; ONE-MATRIX THEORY; ORBITAL OPTIMIZATION; SCALING; SELF-CONSISTENT ITERATIVE DIAGONALIZATION;

ELECTRON ENERGY ANALYZERS; LAGRANGE MULTIPLIERS; MATRIX ALGEBRA; MOLECULES; OPTIMIZATION; QUADRATIC PROGRAMMING; TIME VARYING SYSTEMS;

SET THEORY;

EID: 69949112390     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21225     Document Type: Article

References (51)

1. Blinder, S. M. Am J Phys 1965, 33, 431; and references therein.
2. Kohn, W.; Sham, L. J. Phys Rev 1965, 140, A1133.
3. Gilbert, T. L. Phys Rev B 1975, 12, 2111.
4. Levy, M. Proc Natl Acad Sci USA 1979, 76, 6062.
5. Valone, S. M. J Chem Phys 1980, 73, 1344.
6. Mueller, A. M. K. Phys Lett A 1984, 105, 446.
7. Piris, M. In Reduced-Density-Matrix. Mechanics: With Application to Many-Electron Atoms and Molecules, Vol.134: Advances in Chemical Physics; Mazziotti, D. A., Ed.; Wiley: New York, 2007; Chapter 14, pp. 387-428.
8. Leiva, P.; Piris, M. J Mol Struct: THEOCHEM 2006, 770, 45.
9. Gritsenko, O.; Baerends, E. J. J Chem. Phys 2006, 124, 054115.
10. Leiva, P.; Piris, M. Int J Quantum Chem 2007, 107, 1.
11. Piris, M.; Lopez, X.; Ugalde, J. M. J Chem Phys 2007, 126, 214103.
12. Pernal, K.; Gritsenko, O.; Baerends, E. J. Phys Rev A 2007, 75, 012506.
13. Lathiotakis, N. N.; Helbig, N.; Gross, E. K. U. Phys Rev B 2007, 75, 195120.
14. Frank, R. L.; Lieb, E. H.; Seiringer, R.; Siedentop, H. Phys Rev A 2007, 76, 052517.
15. Helbig, N.; Latiotakis, N. N.; Albrecht, M.; Gross, E. K. U. Eur Phys Lett 2007, 77, 67003.
16. Piris, M.; Lopez, X.; Ugalde, J. M. Int J Quantum Chem 2008, 108, 1660.
17. Piris, M.; Lopez, X.; Ugalde, J. M. J Chem. Phys 2008, 128, 134102.
18. Canees, E.; Pernal, K. J Chem Phys 2008, 128, 134108.
19. Marques, M. A. L.; Lathiotakis, N. N. Phys Rev A 2008, 77, 032509.
20. Lathiotakis, N. N.; Marques, M. A. L. J Chem Phys 2008, 128, 184103.
21. Piris, M.; Matxain, J. M.; Ugalde, J. M. J Chem Phys 2008, 129, 014108.
22. Requist, R.; Pankratov, O. Phys Rev B 2008, 77, 235121.
23. Rohr, D. R.; Pernal, K.; Gritsenko, O. V.; Baerends, E. J. J Chem Phys 2008, 129, 164105.
24. Cohen, A. J.; Baerends, E. J. Chem. Phys Lett 2002, 364, 409.
25. Herbert, J. M.; Harriman, J. E. J Chem Phys 2003, 118, 10835.
26. Goedecker, S.; Umrigar, C. J. In Many-Electron Densities and Reduced Density Matrices; Cioslowski, J., Ed.; Kluwer Academic/Plenum Publishers: New York, 2000; Chapter 8, pp. 165-181.
27. Donnelly, R. A.; Parr, R. G. J Chem Phys 1978, 69, 4431.
28. Donnelly, R. A. J Chem Phys 1979, 71, 2874.
29. Nguyen-Danga, T. T.; Ludena, E. V.; Talc, Y. J Mol Struct: THEOCHEM 1985, 120, 247.
30. Pernal, K. Phys Rev Lett 2005, 94, 233002.
31. Piris, M. Int J Quantum Chem 2006, 106, 1093.
32. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J Chem Phys 1997, 106, 1063.
33. Leiva, P.; Piris, M. J Theor Comp Chem. 2005, 4, 1165.
34. Leiva, P.; Piris, M. J Chem Phys 2005, 123, 214102.
35. Mazziotti, D. A. J Chem Phys 2000, 112, 10125.
36. Mazziotti, D. A. Chem. Phys Lett 2001, 338, 323.
37. Coleman, A. J. Rev Mod Phys 1963, 35, 668.
38. Kummer, H. Int J Quantum Chem 1977, 12, 1033.
39. Erdahl, R. Int J Quantum Chem 1978, 13, 697.
40. Percus, J. K. Int J Quantum Chem 1978, 13, 89.
41. Mazziotti, D. A. In Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules, Vol.134: Advances in Chemical Physics; Mazziotti, D. A., Ed.; Wiley: New York, 2007; Chapter 3, pp. 21-59.
42. Hillier, I. H.; Saunders, V. R. Proc R Soc Lond A 1970, 320, 161.
43. Saunders, V. R.; Hillier, I. H. Int. J Quantum Chem 1973, 7, 699.
44. Kutzelnigg, W. Theor Chim Acta 1963, 1, 327.
45. Fletcher, R. Practical Methods of Optimization, 2nd ed.; Wiley: New York, 1987.
46. Schmidt, M.; Baldridge, K.; Boatz, J.; Elbert, S.; Gordon, M.; Jensen, J.; Koseki, S.; Matsunaga, N.; Nguyen, K.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J Comput Chem 1993, 14, 1347.
47. Gordon, M. S.; Schmidt, M. W. In Theory and Applications of Computational Chemistry, The First Forty Years; Dykstra, C. E.; Frenk-ing, G.; Kim, K. S.; Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; pp. 1167-1189.
48. Jensen, F. Introduction to Computational Chemistry; Wiley: New York, 1999; Chapter 5, pp. 150-176.
49. Dunning, T. H. J Chem Phys 1989, 90, 1007.
50. Piecuch, P.; Kucharski, S. A.; Kowalski, K.; Musial, M. Comp Phys Commun 2002, 149, 71.
51. Nelson, R. D.; Lide, D. R.; Maryott, A. A. Selected values of electric dipole moments for molecules in the gas phase (NSRDS-NBS10), 1967.