A new inhomogeneity parameter in density-functional theory

Journal of Chemical Physics

Volumn 109, Issue 6, 1998, Pages 2092-2098

  Becke, Axel D ^a  

^a QUEEN S UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0009905630     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476722     Document Type: Article

References (32)

1. J. P. Perdew, Phys. Rev. Lett. 55, 1665 (1985);
2. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).
3. J. P. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie, Berlin, 1991);
4. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
5. A. D. Becke, J. Chem. Phys. 84, 4524 (1986).
6. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
7. J. Andzelm, J. Baker, A. Scheiner, and M. Wrinn, Int. J. Quantum Chem. 56, 733 (1995);
8. J. Baker, M. Muir, and J. Andzelm, J. Chem. Phys. 102, 2063 (1995);
9. A. C. Scheiner, J. Baker, and J. W. Andzelm, J. Comput. Chem. 18, 775 (1997).
10. A. D. Becke, J. Chem. Phys. 107, 8554 (1997).
11. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
12. A. D. Becke, Int. J. Quantum Chem. 23, 1915 (1983).
13. A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989).
14. In the physics literature, the related symbol ε denotes energy per particle. We work instead with e, the energy density per unit volume. The two are related by e=ρε.
15. A. D. Becke, Can. J. Chem. 74, 995 (1996).
16. H. Stoll, C. M. E. Pavlidou, and H. Preuss, Theor. Chim. Acta 49, 143 (1978);
17. H. Stoll, E. Golka, and H. Preuss, 55, 29 (1980).
18. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
19. A. D. Becke, J. Chem. Phys. 88, 1053 (1988).
20. A. D. Becke, J. Chem. Phys. 104, 1040 (1996). Note that integral signs were mistakenly omitted from many equations in this reference, thus leading to possible confusion between energies and energy densities.
21. A. D. Becke, Int. J. Quantum Chem., Quantum Chem. Symp. 23, 599 (1989).
22. Twenty radial points per principal atomic shell×194 angular points (110 for H).
23. P. M. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 319 (1992).
24. H. B. Shore, J. H. Rose, and E. Zaremba, Phys. Rev. B 15, 2858 (1977);
25. K. Schwarz, Chem. Phys. Lett. 57, 605 (1978).
26. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
27. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
28. GAUSSIAN 92/DFT, Rev. G. 2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. L. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1993.
29. A. D. Becke and R. M. Dickson, J. Chem. Phys. 89, 2993 (1988).
30. S. J. Chakravorty, S. R. Gwaltney, E. R. Davidson, F. A. Parpia, and C. Froese Fischer, Phys. Rev. A 47, 3649 (1993).
31. R. Neumann, R. H. Nobes, and N. C. Handy, Mol. Phys. 87, 1 (1996).
32. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).