A second-order unconstrained optimization method for canonical-ensemble density-functional methods

Journal of Chemical Physics

Volumn 138, Issue 9, 2013, Pages

  Nygaard, Cecilie R ^a   Olsen, Jeppe ^a  

^a AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY-FUNCTIONAL METHODS; EQUILIBRIUM DISTANCES; EXACT EXCHANGE ENERGIES; EXCHANGE CORRELATION ENERGY; INTER-ATOMIC DISTANCES; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; TRIGONOMETRIC FUNCTIONS; UNCONSTRAINED OPTIMIZATION;

CARBON; DENSITY FUNCTIONAL THEORY; NEWTON-RAPHSON METHOD; OPTIMIZATION;

EMPLOYMENT;

EID: 84874926972     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4791571     Document Type: Article

References (37)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
3. E. H. Lieb, Int. J. Quantum Chem. 24, 243 (1983). 10.1002/qua.560240302
4. M. Levy, Phys. Rev. A 26, 1200 (1982). 10.1103/PhysRevA.26.1200
5. R. van Leeuwen, Adv. Quantum Chem. 43, 25 (2003). 10.1016/S0065-3276(03) 43002-5
6. T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997). 10.1016/S0009-2614(97)00758-6
7. N. O. J. Malcolm and J. J. W. McDouall, Chem. Phys. Lett. 282, 121 (1998). 10.1016/S0009-2614(97)01231-1
8. W. Wu and S. Shaik, Chem. Phys. Lett. 301, 37 (1999). 10.1016/S0009-2614(99)00011-1
9. S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999). 10.1063/1.479866
10. R. Pollet, A. Savin, T. Leininger, and H. Stoll, J. Chem. Phys. 116, 1250 (2002). 10.1063/1.1430739
11. Á. J. Pérez-Jiménez, J. M. Pérez- Jordá, I. D. P. R. Moreira, and F. Illas, J. Comput. Chem. 28, 2559 (2007). 10.1002/jcc.20757
12. K. Kusakabe, N. Suzuki, S. Yamanaka, and K. Yamaguchi, J. Phys. Condens. Matter 19, 445009 (2007). 10.1088/0953-8984/19/44/445009
13. P. Borowski, K. D. Jordan, J. Nichols, and P. Nachtigall, Theor. Chem. Acc. 99, 135 (1998). 10.1007/s002140050315
14. J. Gräfenstein and D. Cremer, Theor. Chem. Acc. 123, 171 (2009). 10.1007/s00214-009-0545-9
15. N. O. J. Malcolm and J. J. W. McDouall, J. Phys. Chem. 100, 10131 (1996). 10.1021/jp960489b
16. R. Colle and O. Salvetti, J. Chem. Phys. 93, 534 (1990). 10.1063/1.459553
17. P. R. T. Schipper, O. V. Gritsenko, and E. J. Baerends, Theor. Chem. Acc. 99, 329 (1998). 10.1007/s002140050343
18. E. Wang and W. H. E. Schwarz, J. Chem. Phys. 105, 4641 (1996). 10.1063/1.472307
19. M. Filatov and S. Shaik, Chem. Phys. Lett. 304, 429 (1999). 10.1016/S0009-2614(99)00336-X
20. E. Cancés, K. N. Kudin, G. E. Scuseria, and G. Turinici, J. Chem. Phys. 118, 5364 (2003). 10.1063/1.1555125
21. K. J. H. Giesbertz and E. J. Baerends, J. Chem. Phys. 132, 194108 (2010). 10.1063/1.3426319
22. J.-D. Chai, J. Chem. Phys. 136, 154104 (2012). 10.1063/1.3703894
23. W. Karush, " Minima of functions of several variables with inequalities as side constraints.," Master's thesis (University of Chicago, 1939).
24. K. W. Kuhn and A. W. Tucker, " Nonlinear programming.," in Proceedings of 2nd Berkeley Symposium, edited by, J. Neyman, (University of California, Berkeley, 1951), p. 481.
25. A. J. Coleman, Rev. Mod. Phys. 35, 668 (1963). 10.1103/RevModPhys.35.668
26. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, 1994).
27. C. A. Ullrich and W. Kohn, Phys. Rev. Lett. 87, 093001 (2001). 10.1103/PhysRevLett.87.093001
28. J. F. Janak, Phys. Rev. B 18, 7165 (1978). 10.1103/PhysRevB.18.7165
29. N. Argaman and G. Makov, Am. J. Phys. 68, 69 (2000). 10.1119/1.19375
30. E. Kraisler, G. Makov, N. Argaman, and I. Kelson, Phys. Rev. A 80, 032115 (2009). 10.1103/PhysRevA.80.032115
31. W. P. Kraemer and B. O. Roos, Chem. Phys. 118, 345 (1987). 10.1016/0301-0104(87)85069-3
32. K. Pierloot, Int. J. Quantum Chem. 111, 3291 (2011). 10.1002/qua.23029
33. K. E. Edgecombe and A. D. Becke, Chem. Phys. Lett. 244, 427 (1995). 10.1016/0009-2614(95)00945-Z
34. C. W. Bauschlicher Jr. and H. Partridge, Chem. Phys. Lett. 231, 277 (1994). 10.1016/0009-2614(94)01243-1
35. See http://dirac.chem.sdu.dk/daltonprogram.org/ for DALTON and LSDALTON (2011), "A molecular electronic structure program."
36. T. Engel and P. Reid, Physical Chemistry, 3rd ed. (Pearson, 2012), Chap. XXIII.
37. Basis set is downloaded at the basis set database https://bse.pnl.gov/ bse/portal.