Potential functionals versus density functionals

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 88, Issue 6, 2013, Pages

  Cangi, Attila ^a   Gross, E K U ^a   Burke, Kieron ^b  

^a MAX PLANCK INSTITUTE OF MICROSTRUCTURE PHYSICS   (Germany)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM LIMITS; DENSITY FUNCTIONAL APPROXIMATIONS; DENSITY FUNCTIONALS; FUNCTIONAL APPROXIMATION; LARGE PARTICLES; RESPONSE FUNCTIONS; SEMI-CLASSICAL APPROXIMATION; SYMMETRY CONDITIONS;

PHYSICS;

MATHEMATICAL MODELS;

EID: 84890419482     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.88.062505     Document Type: Article

References (42)

1. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
2. A. D. Becke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
3. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.37.785 37, 785 (1988).
4. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
5. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996);
6. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 10.1103/PhysRevLett.78.1396 78, 1396 (E) (1997).
7. D. Rappoport, N. R. M. Crawford, F. Furche, and K. Burke, in Computational Inorganic and Bioinorganic Chemistry, edited by, E. Solomon, R. King, and, R. Scott, (John Wiley & Sons, New York, 2009).
8. B.-G. Englert and J. Schwinger, Phys. Rev. A 1050-2947 10.1103/PhysRevA.29.2339 29, 2339 (1984).
9. L. H. Thomas, Math. Proc. Cambr. Phil. Soc. MPCPCO 0305-0041 10.1017/S0305004100011683 23, 542 (1927).
10. E. Fermi, Z. Phys. A 48, 73 (1928).
11. B.-G. Englert, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.45.127 45, 127 (1992).
12. W. Yang, P. W. Ayers, and Q. Wu, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.146404 92, 146404 (2004).
13. E. K. U. Gross and C. R. Proetto, J. Chem. Theory Comput. 1549-9618 10.1021/ct9000334 5, 844 (2009).
14. A. Cangi, D. Lee, P. Elliott, K. Burke, and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.236404 106, 236404 (2011).
15. P. Elliott, D. Lee, A. Cangi, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.256406 100, 256406 (2008).
16. A. Cangi, D. Lee, P. Elliott, and K. Burke, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.235128 81, 235128 (2010).
17. M. Levy, Phys. Rev. A 1050-2947 10.1103/PhysRevA.26.1200 26, 1200 (1982).
18. E. H. Lieb, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560240302 24, 243 (1983).
19. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
20. D. A. Kirzhnits, Sov. Phys. JETP 5, 64 (1957).
21. P. R. Antoniewicz and L. Kleinman, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.31.6779 31, 6779 (1985).
22. J. Schwinger, Phys. Rev. A 1050-2947 10.1103/PhysRevA.22.1827 22, 1827 (1980).
23. J. Schwinger, Phys. Rev. A 1050-2947 10.1103/PhysRevA.24.2353 24, 2353 (1981).
24. K. Burke, J. P. Perdew, and M. Ernzerhof, J. Chem. Phys. 10.1063/1.476976 109, 3760 (1998).
25. F. G. Cruz, K.-C. Lam, and K. Burke, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp980950v 102, 4911 (1998).
26. K. Burke, F. G. Cruz, and K.-C. Lam, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477479 109, 8161 (1998).
27. J. Tao, V. N. Staroverov, G. E. Scuseria, and J. P. Perdew, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.77.012509 77, 012509 (2008).
28. M. Levy, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.76.12. 6062 76, 6062 (1979).
29. E. H. Lieb, Physics as Natural Philosophy (MIT Press, Cambridge, MA, 1982), p. 111.
30. R. M. Dreizler and E. K. U. Gross, Density Functional Theory: An Approach to the Quantum Many-Body Problem (Springer-Verlag, New York, 1990).
31. R. F. Nalewajski and R. G. Parr, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.443620 77, 399 (1982).
32. B.-G. Englert, Lect. Notes Phys. 300, 110 (1988).
33. E. Sim, J. Larkin, K. Burke, and C. Bock, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1565316 118, 8140 (2003).
34. D. Lee, A. Cangi, P. Elliott, and K. Burke (unpublished).
35. A. Cangi, S. Pittalis, C. R. Proetto, E. K. U. Gross, and K. Burke (unpublished).
36. J. Goodisman, Phys. Rev. A 1050-2947 10.1103/PhysRevA.2.1 2, 1 (1970).
37. D. Eimerl, J. Math. Phys. JMAPAQ 0022-2488 10.1063/1.523137 18, 106 (1977).
38. G. F. Kventsel and J. Katriel, Phys. Rev. A 1050-2947 10.1103/PhysRevA.24.2299 24, 2299 (1981).
39. S. Kobayashi, T. Matsukuma, S. Nagai, and K. Umeda, J. Phys. Soc. Japan JUPSAU 0031-9015 10.1143/JPSJ.10.759 10, 759 (1955).
40. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevA.88.062505 for details of the asymptotic analysis in Sec. V.
41. K. Burke, J. P. Perdew, and Y. Wang, in Electronic Density Functional Theory: Recent Progress and New Directions, edited by, J. F. Dobson, G. Vignale, and, M. P. Das, (Plenum Press, New York, 1997), p. 81.
42. A. V. Arbuznikov and M. Kaupp, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3672080 136, 014111 (2012).