Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

Journal of Chemical Physics

Volumn 119, Issue 6, 2003, Pages 2943-2946

  Dreuw, Andreas ^a,b   Weisman, Jennifer L ^a,b   Head Gordon, Martin ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; ELECTRON TRANSPORT PROPERTIES; ETHYLENE; FLUORINE COMPOUNDS; IONIZATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

ADIABATIC LOCAL-DENSITY APPROXIMATION; CHARGE-TRANSFER EXCITED STATE; COULOMB REPULSION; ELECTROSTATIC ATTRACTION; INTERMOLECULAR CHARGE-TRANSFER STATE; INTERMOLECULAR SEPARATION; KOHN-SHAM ORBITALS; NON-LOCAL HARTREE-FOCK EXCHANGE POTENTIAL; TETRAFLUOROETHYLENE; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY;

MOLECULAR PHYSICS;

EID: 0042881198     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1590951     Document Type: Article

References (28)

1. M. E. Casida, in Recent Advances in Density Functional Methods, Part I (World Scientific, Singapore, 1995).
2. E. U. K. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory II (Springer, Heidelberg, 1996).
3. D. Sundholm, Chem. Phys. Lett. 302, 480 (1999).
4. F. Furche, R. Ahlrichs, A. Sobanski, C. W. F. Vögtle, W. E. Grimme, and S. Grimme, J. Am. Chem. Soc. 122, 1717 (2000).
5. A. Dreuw, B. D. Dunietz, and M. Head-Gordon, J. Am. Chem. Soc. 124, 12070 (2002).
6. A. Dreuw, G. R. Fleming, and M. Head-Gordon, J. Phys. Chem. B (to be published).
7. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930).
8. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
9. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
10. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
11. M. W. Casida, C. Jamorsk, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
12. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
13. D. J. Tozer, R. D. Amos, N. C. Handy, B. J. Roos, and L. Serrano-Andres, Mol. Phys. 97, 859 (1999).
14. Z.-L. Cai, K. Sendt, and J. R. Reimers, J. Chem. Phys. 117, 5543 (2002).
15. S. Grimme and M. Parac, Chem Phys Chem 3, 292 (2003).
16. sc-functionals like SVWN are often called local in contrast to gradient-corrected functionals like BLYP, but note that all approximate xc-functionals are actually local functionals, white HF exchange is non-local.
17. J. del Bene, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 55, 2236 (1971).
18. Here we use a self-defined xc-functional consisting of 50% HF exchange, 8% Slater, and 42% Becke x-functionals, 81% LYP and 19% VWN c-functionals, which is similar to BHLYP (Ref. 28).
19. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 302, 375 (1999).
20. A. Görling, Phys. Rev. Lett. 83, 5459 (1999).
21. S. Ivanov, S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. 83, 5455 (1999).
22. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999).
23. T. V. Voorhis and M. Head-Gordon, Mol. Phys. 100, 1713 (2002).
24. T. Ziegler, A. Rauk, and E. J. Baerends, Theor. Chim. Acta 43, 261 (1977).
25. M. E. C. F. Gutierrez, J. Guan, F.-X. Gadea, D. Salahub, and J.-P. Daudey, J. Chem. Phys. 113, 7062 (2000).
26. F. Aryasetiawan and O. Gunnarsson, Phys. Rev. B 66, 165119 (2002).
27. H. Appel, E. K. U. Gross, and K. Burke, Phys. Rev. Lett. 90, 043005 (2003).
28. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).