Realization of quantum chemistry without wave functions through first-order semidefinite programming

Physical Review Letters

Volumn 93, Issue 21, 2004, Pages

  Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY MATRICES; FIRST-ORDER SEMIDEFINITE PROGRAMMING; FLOATING-POINT OPERATIONS; TWO-ELECTRON VARIATIONAL OPTIMIZATION;

ALGORITHMS; BOUNDARY CONDITIONS; COMPUTER SOFTWARE; ELECTRON DENSITY MEASUREMENT; ELECTRONS; GROUND STATE; HAMILTONIANS; OPTIMIZATION; PROBLEM SOLVING; QUANTUM THEORY;

ELECTRONIC PROPERTIES;

EID: 37649028080     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.93.213001     Document Type: Article

References (29)

1. A.J. Coleman and V.I. Yukalov, Reduced Density Matrices: Coulson's Challenge (Springer-Verlag, New York, 2000).
2. P.O. Löwdin, Phys. Rev. 97, 1474 (1955); J.E. Mayer, Phys. Rev. 100, 1579 (1955).
3. P.O. Löwdin, Phys. Rev. 97, 1474 (1955); J.E. Mayer, Phys. Rev. 100, 1579 (1955).
4. A. J. Coleman, Rev. Mod Phys. 35, 668 (1963).
5. C. Garrod and J. Percus, J. Math. Phys. (N.Y.) 5, 1756 (1964).
6. F. Colmenero and C. Valdemoro, Phys. Rev. A 47, 979 (1993); H. Nakatsuji and K. Yasuda, Phys. Rev. Lett 76, 1039 (1996); D.A. Mazziotti, Phys. Rev. A 57, 4219 (1998); D. A. Mazziotti, J. Chem. Phys. 116, 1239 (2002).
7. F. Colmenero and C. Valdemoro, Phys. Rev. A 47, 979 (1993); H. Nakatsuji and K. Yasuda, Phys. Rev. Lett 76, 1039 (1996); D.A. Mazziotti, Phys. Rev. A 57, 4219 (1998); D. A. Mazziotti, J. Chem. Phys. 116, 1239 (2002).
8. F. Colmenero and C. Valdemoro, Phys. Rev. A 47, 979 (1993); H. Nakatsuji and K. Yasuda, Phys. Rev. Lett 76, 1039 (1996); D.A. Mazziotti, Phys. Rev. A 57, 4219 (1998); D. A. Mazziotti, J. Chem. Phys. 116, 1239 (2002).
9. F. Colmenero and C. Valdemoro, Phys. Rev. A 47, 979 (1993); H. Nakatsuji and K. Yasuda, Phys. Rev. Lett 76, 1039 (1996); D.A. Mazziotti, Phys. Rev. A 57, 4219 (1998); D. A. Mazziotti, J. Chem. Phys. 116, 1239 (2002).
10. D.A. Mazziotti and R.M. Erdahl, Phys. Rev. A 63, 042113 (2001); D.A. Mazziotti, Phys. Rev. A 65, 062511 (2002); D.A. Mazziotti, Phys. Rev. A 66, 062503 (2002); G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 69, 042511 (2004) ; T. Juhasz and D. A. Mazziotti, J. Chem. Phys. 121, 1201 (2004).
11. D.A. Mazziotti and R.M. Erdahl, Phys. Rev. A 63, 042113 (2001); D.A. Mazziotti, Phys. Rev. A 65, 062511 (2002); D.A. Mazziotti, Phys. Rev. A 66, 062503 (2002); G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 69, 042511 (2004) ; T. Juhasz and D. A. Mazziotti, J. Chem. Phys. 121, 1201 (2004).
12. D.A. Mazziotti and R.M. Erdahl, Phys. Rev. A 63, 042113 (2001); D.A. Mazziotti, Phys. Rev. A 65, 062511 (2002); D.A. Mazziotti, Phys. Rev. A 66, 062503 (2002); G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 69, 042511 (2004) ; T. Juhasz and D. A. Mazziotti, J. Chem. Phys. 121, 1201 (2004).
13. D.A. Mazziotti and R.M. Erdahl, Phys. Rev. A 63, 042113 (2001); D.A. Mazziotti, Phys. Rev. A 65, 062511 (2002); D.A. Mazziotti, Phys. Rev. A 66, 062503 (2002); G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 69, 042511 (2004) ; T. Juhasz and D. A. Mazziotti, J. Chem. Phys. 121, 1201 (2004).
14. D.A. Mazziotti and R.M. Erdahl, Phys. Rev. A 63, 042113 (2001); D.A. Mazziotti, Phys. Rev. A 65, 062511 (2002); D.A. Mazziotti, Phys. Rev. A 66, 062503 (2002); G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 69, 042511 (2004) ; T. Juhasz and D. A. Mazziotti, J. Chem. Phys. 121, 1201 (2004).
15. M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, and K. Fujisawa, J. Chem. Phys. 114, 8282 (2001); M. Nakata, M. Ehara, and H. Nakatsuji, J. Chem. Phys. 116, 5432 (2002).
16. M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, and K. Fujisawa, J. Chem. Phys. 114, 8282 (2001); M. Nakata, M. Ehara, and H. Nakatsuji, J. Chem. Phys. 116, 5432 (2002).
17. Z. Zhao, B. J. Braams, H. Fukuda, M. L. Overton, and J. K. Percus, J. Chem. Phys. 120, 2095 (2004).
18. J. F. Sturm, Optimization Methods and Software 11, 625 (1999).
19. Y. Nesterov and A.S. Nemirovskii, Interior Point Polynomial Method in Convex Programming: Theory and Applications (SIAM, Philadelphia, 1993).
20. J. von Neumann, Mathematical Foundations of Quantum Mechanics (Princeton University Press, Princeton, 1995).
21. S. Burer and R.D.C. Monteiro, Math. program. 95, 329 (2003).
22. R. Fletcher, Practical Methods of Optimization (John Wiley and Sons, New York, 1987).
23. M.W. Schmidt et al., J. Comput. Chem. 14, 1347 (1993).
24. S. Suhai, Phys. Rev. B 50, 14791 (1994).
25. P. Piecuch, S.A. Kucharski, and K. Kowalski, Chem. Phys. Lett. 344, 176 (2001).
26. G. Gidofalvi and D. A. Mazziotti (to be published).
27. C. W. Bauschlicher, Jr. and S. R. Langhoff, J. Chem. Phys. 86, 5595 (1987).
28. K. Andersson, P. Malmqvist, and B. O. Roos, J. Chem. Phys. 96,1218 (1992); J. E. Stevens, R. K. Chaudhuri, and K. F. Freed, J. Chem Phys. 105, 8754 (1996).
29. K. Andersson, P. Malmqvist, and B. O. Roos, J. Chem. Phys. 96,1218 (1992); J. E. Stevens, R. K. Chaudhuri, and K. F. Freed, J. Chem Phys. 105, 8754 (1996).