Molecular binding energies from partition density functional theory

Journal of Chemical Physics

Volumn 135, Issue 23, 2011, Pages

  Nafziger, Jonathan ^a   Wu, Qin ^b   Wasserman, Adam ^a  

^a PURDUE UNIVERSITY   (United States)

^b BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING CURVES; DIATOMIC MOLECULES; MOLECULAR BINDING ENERGY; MOLECULAR CALCULATIONS; QUALITATIVE FEATURES; SELF-CONSISTENT CALCULATION;

BINDING ENERGY;

DENSITY FUNCTIONAL THEORY;

EID: 84555218366     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3667198     Document Type: Article

References (39)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B 864 (1964). 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
3. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer-Verlag, Berlin, 1990);
4. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford, New York, 1989);
5. R. M. Martin, Electronic Structure (Cambridge University Press, Cambridge, 2004).
6. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 10.1103/PhysRevLett.77.3865
7. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997) (E). 10.1103/PhysRevLett.78.1396
8. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 14640 (2003). 10.1103/PhysRevLett.91.146401
9. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008). 10.1007/s00214-007-0310-x
10. M. Valiev, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. van Dam, D. Wang, J. Nieplocha, E. Apra, T. L. Windus, W. A. de Jong, Comput. Phys. Commun. 181, 1477 (2010). 10.1016/j.cpc.2010.04.018
11. P. Elliott, K. Burke, M. H. Cohen, and A. Wasserman, Phys. Rev. A 82, 024501, (2010). 10.1103/PhysRevA.82.024501
12. M. H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007). 10.1021/jp066449h
13. M. H. Cohen and A. Wasserman, Isr. J. Chemistry 43, 219 (2003). 10.1560/3R9J-FHB5-51UV-C4BJ
14. M. H. Cohen and A. Wasserman, J. Stat. Phys. 125, 1125 (2006). 10.1007/s10955-006-9031-0
15. T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993). 10.1021/j100132a040
16. P. Huang and E. A. Carter, J. Chem. Phys. 125, 084102 (2006). 10.1063/1.2336428
17. C. Huang, M. Pavone, and E. A. Carter, J. Chem. Phys. 134, 154110 (2011). 10.1063/1.3577516
18. J. D. Goodpaster, N. Ananth, F. R. Manby, and T. F. Miller III, J. Chem. Phys. 133, 084103 (2010). 10.1063/1.3474575
19. J. D. Goodpaster, T. A. Barnes, and T. F. Miller III, J. Chem. Phys. 134, 164108 (2011). 10.1063/1.3582913
20. M. H. Cohen, A. Wasserman, K. Burke, J. Phys. Chem. A 111, 12447 (2007). 10.1021/jp0743370
21. P. Cortona, Phys. Rev. B 44, 8454 (1991). 10.1103/PhysRevB.44.8454
22. P. Elliott, M. H. Cohen, A. Wasserman, and K. Burke, J. Comp. Theor. Chem. 5, 827 (2009). 10.1021/ct9000119
23. Y. Zhang and A. Wasserman, J. Chem. Theory Comput. 6, 3312 (2010). 10.1021/ct100247q
24. Q. Wu and W. Yang, J. Chem. Phys. 118, 2498 (2003). 10.1063/1.1535422
25. Q. Wu, P. W. Ayers, and Y. Zhang, J. Chem. Phys. 131, 164112 (2009). 10.1063/1.3253797
26. T. A. Wesolowski, Comput. Chem. Rev. Curr. Trends 10, 1-82 (2006). 10.1142/9789812773876
27. A. Savin, T. A. Wesolowski, Prog. Theor. Chem. Phys. 19, 327 (2009). 10.1007/978-90-481-2596-8
28. O. Roncero, M. P. de Lara-Castells, P. Villarreal, F. Flores, J. Ortega, M. Paniagua, and A. Aguado, J. Chem. Phys. 129, 184104 (2008). 10.1063/1.3007987
29. S. Fux, C. R. Jacob, J. Neugebauer, L. Visscher, and M. Reiher, J. Chem. Phys. 132, 164101 (2010). 10.1063/1.3376251
30. Q. Zhao, R. C. Morrison, and R. G. Parr, Phys. Rev. A 50, 2138 (1994). 10.1103/PhysRevA.50.2138
31. F. Jensen, Introduction to Computational Chemistry (Wiley, New York, 1998).
32. P. R. T. Schipper, O. V. Gritsenko, and E. J. Baerends, Theor. Chem. Acc. 98, 16 (1997). 10.1007/s002140050273
33. T. Heaton-Burgess, F. A. Bulat, and W. Yang, Phys. Rev. Lett. 98, 256401 (2007). 10.1103/PhysRevLett.98.256401
34. A. J. Cohen, P. Mori-Snchez, and W. Yang, J. Chem. Phys. 129, 121104 (2008). 10.1063/1.2987202
35. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz Jr., Phys. Rev. Lett. 49, 1691 (1982). 10.1103/PhysRevLett.49.1691
36. K. Ruedenberg and M. W. J. Schmidt, Comput. Chem. 28, 391 (2007). 10.1002/jcc.20553
37. T. Bitter, K. Ruedenberg, and W. H. E. Schwarz, J. Comput. Chem. 28, 411 (2007). 10.1002/jcc.20531
38. K. Ruedenberg and M. W. Schmidt, J. Phys. Chem. A 113, 1954 (2007). 10.1021/jp807973x
39. T. Bitter, S. G. Wang, K. Ruedenberg, and W. H. E. Schwarz, Theor. Chem. Acc. 127, 237 (2010). 10.1007/s00214-010-0758-y