Fully nonlocal kinetic energy density functionals: A proposal and a general assessment for atomic systems

Journal of Chemical Physics

Volumn 129, Issue 7, 2008, Pages

  García Aldea, David ^a   Alvarellos, J E ^a  

^a UNIVERSIDAD NACIONAL DE EDUCACIÓN A DISTANCIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ALGEBRA; ATOMIC PHYSICS; ATOMS; BOUNDARY LAYERS; ELECTRON ENERGY LOSS SPECTROSCOPY; ELECTRON GAS; PROBABILITY DENSITY FUNCTION;

ATOMIC SYSTEMS; COMPUTATIONAL COSTS; FUNCTIONALS; KINETIC ENERGY DENSITY FUNCTIONALS; KINETIC-ENERGY DENSITY; LINEAR RESPONSE; MOMENTUM SPACES; NON LOCAL; NONLOCAL FUNCTIONALS; NONLOCAL TERMS; QUASI-LINEAR; TOTAL KINETIC ENERGY;

KINETIC ENERGY;

EID: 50249152985     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2968612     Document Type: Article

References (41)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. J. Lindhard, Kgl. Danske Videnskab. Selskab, Mat.-Fys. Medd. 28, No. 8 (1954).
4. S. Liu and P. W. Ayers, Phys. Rev. A 1050-2947 10.1103/PhysRevA.70.022501 70, 022501 (2004).
5. D. García-Aldea and J. E. Alvarellos, Phys. Rev. A 1050-2947 10.1103/PhysRevA.77.022502 77, 022502 (2008).
6. C. F. V. Weizsacker, Z. Phys. 0044-3328 10.1007/BF01337700 96, 431 (1935).
7. E. S. Kryachko and E. V. Ludea, Energy Density Functional Theory of Many-Electron Systems (Kluwer, London, 1990).
8. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 1050-2947 10.1103/PhysRevA.30.2745 30, 2745 (1984).
9. E. Chacón, J. E. Alvarellos, and P. Tarazona, Phys. Rev. B 0163-1829 10.1103/PhysRevB.32.7868 32, 7868 (1985).
10. P. García-González, J. E. Alvarellos, and E. Chacón, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.9509 53, 9509 (1996).
11. P. García-González, J. E. Alvarellos, and E. Chacón, Phys. Rev. A 1050-2947 10.1103/PhysRevA.54.1897 54, 1897 (1996 b).
12. N. H. March, Phys. Lett. 113A, 66 (1985). 0031-9163
13. A. Holas and N. H. March, Phys. Rev. A 1050-2947 10.1103/PhysRevA.44.5521 44, 5521 (1991).
14. D. García-Aldea and J. E. Alvarellos, Phys. Rev. A 1050-2947 10.1103/PhysRevA.76.052504 76, 052504 (2007).
15. L. H. Thomas, Proc. Cambridge Philos. Soc. 23, 542 (1927). 0008-1981
16. E. Fermi, Rend. Accad. Naz. Lincei 6, 602 (1927).
17. L. W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992).
18. E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994).
19. Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998).
20. P. García-González, J. E. Alvarellos, and E. Chacón, Phys. Rev. B 0163-1829 10.1103/PhysRevB.57.4857 57, 4857 (1998).
21. P. García-González, J. E. Alvarellos, and E. Chacón, Phys. Rev. A 1050-2947 10.1103/PhysRevA.57.4192 57, 4192 (1998).
22. Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.60.16350 60, 16350 (1999).
23. Y. A. Wang and E. A. Carter, in Theoretical Methods in Condensed Phase Chemistry, Progress in Theoretical Chemistry and Physics, edited by, S. D. Schwartz, (Kluwer, Dordrecht, 2000), pp. 117-184.
24. B. Zhou, V. L. Ligneres, and E. A. Carter, J. Chem. Phys. 0021-9606 10.1063/1.1834563 122, 044103 (2005).
25. J. A. Alonso and L. A. Girifalco, Solid State Commun. 0038-1098 10.1016/0038-1098(77)90591-9 24, 135 (1977).
26. J. A. Alonso and L. A. Girifalco, Phys. Rev. B 0163-1829 10.1103/PhysRevB.17.3735 17, 3735 (1978).
27. O. Gunnarsson, M. Jonson, and B. I. Lundqvist, Phys. Rev. B 0163-1829 10.1103/PhysRevB.20.3136 20, 3136 (1979).
28. P. García-González, J. E. Alvarellos, and E. Chacón, Phys. Rev. A 1050-2947 10.1103/PhysRevA.62.014501 62, 014501 (2000).
29. A. Nagy and N. H. March, Mol. Phys. 0026-8976 10.1080/002689797172750 90, 271 (1997).
30. A. Nagy and S. Liu, Phys. Lett. A 372, 1654 (2008). 0375-9601
31. D. García-Aldea and J. E. Alvarellos, J. Chem. Phys. 0021-9606 10.1063/1.2774974 127, 144109 (2007).
32. A. M. Navarrete-López, J. Garza, and R. Vargas, J. Chem. Phys. 0021-9606 10.1063/1.2837666 128, 104110 (2008).
33. S. Liu, J. Chem. Phys. 0021-9606 10.1063/1.2741244 126, 191107 (2007).
34. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
35. W. Yang, R. G. Parr, and C. Lee, Phys. Rev. A 1050-2947 10.1103/PhysRevA.34.4586 34, 4586 (1986).
36. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98, Revision A.6, Gaussian, Inc., Pittsburgh, PA, 1998.
37. P. W. Atkins, Molecular Quantum Mechanics, 3rd ed. (Oxford University Press, Oxford, 1997).
38. E. Clementi and D. L. Raimondi, J. Chem. Phys. 0021-9606 10.1063/1.1733573 38, 2686 (1963).
39. J. P. Perdew and L. A. Constantin, Phys. Rev. B 0163-1829 10.1103/PhysRevB.75.155109 75, 155109 (2007).
40. A. D. Bochevarov and R. A. Friesnerb, J. Chem. Phys. 0021-9606 10.1063/1.2821123 128, 034102 (2008).
41. Z. -Z. Yang, S. Liu, and Y. A. Wang, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00624-0 258, 30 (1996).