Partition density functional theory and its extension to the spin-polarized case

Molecular Physics

Volumn 111, Issue 4, 2013, Pages 505-515

  Mosquera, Martín A ^a   Wasserman, Adam ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

Density functional theory; Kohn Sham equations; partition potential; Partition theory; spin polarization

Indexed keywords

ELECTRIC AND MAGNETIC FIELDS; ELECTRONIC DENSITY; ENERGY FUNCTIONALS; GLOBAL QUANTITIES; KOHN SHAM EQUATIONS; KOHN-SHAM CALCULATIONS; MOLECULAR PROPERTIES; SPIN-POLARIZED;

MOLECULAR PHYSICS; RESEARCH; SPIN POLARIZATION;

DENSITY FUNCTIONAL THEORY;

EID: 84875999912     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.729096     Document Type: Article

References (42)

1. U. von Barth and L. Hedin, J. Phys. C Solid State 5 (13), 1629 (1972).
2. P. Hohenberg and W. Kohn, Phys. Rev. 136 (3B), B864 (1964).
3. J.P. Perdew and S. Kurth, in A Primer in Density Functional Theory, edited by C. Fiolhais, F. Nogueira and M.A.L. Marques (Springer, Berlin, Germany, 2003), Vol. 620, Chap. 1, pp. 1-55.
4. W. Kohn and L.J. Sham, Phys. Rev. 140 (4A), A1133 (1965).
5. W. Yang, Phys. Rev. Lett. 66 (11), 1438 (1991).
6. G. Beran and S. Hirata, Phys. Chem. Chem. Phys. 14 (21), 7559 (2012).
7. R.G. Parr, R.A. Donnelly, M. Levy and W.E. Palke, J. Chem. Phys. 68 (8), 3801 (1978).
8. W.E. Palke, J. Chem. Phys. 72 (4), 2511 (1980).
9. M.P. Guse, J. Chem. Phys. 75 (2), 828 (1981).
10. J. Rychlewski and R.G. Parr, J. Chem. Phys. 84 (3), 1696 (1986).
11. M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111 (11), 2229 (2007).
12. P. Elliott, K. Burke, M.H. Cohen and A. Wasserman, Phys. Rev. A 82 (2), 024501 (2010).
13. T. Wesolowski and A. Warshel, J. Phys. Chem. 97 (30), 8050 (1993).
14. J. Goodpaster, T. Barnes and T. Miller, III, J. Chem. Phys. 134 (16), 164108 (2011).
15. N. Govind, Y.A. Wang and E.A. Carter, J. Chem. Phys. 110 (16), 7677 (1999).
16. P. Huang and E.A. Carter, J. Chem. Phys. 125 (8), 084102 (2006).
17. C. Huang, M. Pavone and E.A. Carter, J. Chem. Phys. 134 (15), 154110 (2011).
18. L.L. Boyer and M.J. Mehl, Ferroelectrics 150 (1), 13 (1993).
19. M. Mehl, J. Phys. Chem. Solids 57 (10), 1405 (1996).
20. L.L. Boyer, H.T. Stokes and M.J. Mehl, Phys. Rev. Lett. 84, 709 (2000).
21. M.M. Ossowski, L.L. Boyer, M.J. Mehl and M.R. Pederson, Phys. Rev. B 68, 245107 (2003).
22. J. Nafziger, Q. Wu and A. Wasserman, J. Chem. Phys. 135 (23), 234101 (2011).
23. R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
24. M.H. Cohen and A. Wasserman, J. Stat. Phys. 125 (5), 1121 (2006).
25. H. Englisch and R. Englisch, Phys. Status Solidi B 123 (2), 711 (1984).
26. H. Englisch and R. Englisch, Phys. Status Solidi B 124 (1), 373 (1984).
27. P.W. Ayers, Phys. Rev. A 73 (1), 012513 (2006).
28. E.H. Lieb, Int. J. Quantum Chem. 24 (3), 243 (1983).
29. P.W. Ayers and W.T. Yang, J. Chem. Phys. 124 (22), 224108 (2006).
30. W.T. Yang, P.W. Ayers and Q. Wu, Phys. Rev. Lett. 92 (14), 146404 (2004).
31. T. Heaton-Burgess, P.W. Ayers and W.T. Yang, Phys. Rev. Lett. 98 (3), 036403 (2007).
32. S. Pittalis, S. Kurth, N. Helbig and E.K.U Gross, Phys. Rev. A 74 (6), 062511 (2006).
33. J.P. Perdew, R.G. Parr, M. Levy and J.L. Balduz, Phys. Rev. Lett. 49 (23), 1691 (1982).
34. C. Huang and E.A. Carter, J. Chem. Phys. 135 (19), 194104 (2011).
35. A. Seidl, A. Gorling, P. Vogl, J. Majewski and M. Levy, Phys. Rev. B 53 (7), 3764 (1996).
36. K. Peirs, D. Van Neck and M. Waroquier, Phys. Rev. A 67 (1), 012505 (2003).
37. R.J. Magyar and K. Burke, Phys. Rev. A 70 (3), 032508 (2004).
38. R.G. Parr, Int. J. Quantum Chem. 26 (5), 687 (1984).
39. R. Tang, J. Nafziger and A. Wasserman, Phys. Chem. Chem. Phys. 14 (21), 7780 (2012).
40. K. Capelle and G. Vignale, Phys. Rev. Lett. 86 (24), 5546 (2001).
41. A.K. Rajagopal and J. Callaway, Phys. Rev. B 7 (5), 1912 (1973).
42. W. Kohn, A. Savin and C.A. Ullrich, Int. J. Quantum Chem. 101 (5), 20 (2005).