Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems

Journal of Chemical Physics

Volumn 130, Issue 11, 2009, Pages

  Giesbertz, K J H ^a   Pernal, K ^a,b   Gritsenko, O V ^a   Baerends, E J ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b LODZ UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; ELECTRONS; EXCITATION ENERGY; EXCITED STATES; ION EXCHANGE; MASS TRANSFER; QUANTUM THEORY;

ADIABATIC APPROXIMATIONS; ANTI BONDINGS; BOND-BREAKING; CHARGE-TRANSFER EXCITATIONS; DOUBLE EXCITATIONS; DOUBLY EXCITED STATE; EXACT EXCHANGES; FIRST ORDERS; LINEAR RESPONSE; NON-ADIABATIC; RESPONSE EQUATIONS; TIME-DEPENDENT DENSITY FUNCTIONAL THEORIES; TIME-DEPENDENT DENSITY MATRIXES; TWO-ELECTRON SYSTEMS;

DENSITY FUNCTIONAL THEORY;

EID: 63149107602     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3079821     Document Type: Article

References (45)

1. E. J. Baerends, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87. 133004 87, 133004 (2001).
2. M. Grüning, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1562197 118, 7183 (2003).
3. O. Gritsenko, S. J. A. van Gisbergen, A. Görling, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1318750 113, 8478 (2000).
4. K. J. H. Giesbertz and E. J. Baerends, Chem. Phys. Lett. 461, 338 (2008). 0009-2614
5. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)01149-5 314, 291 (1999).
6. C. -P. Hsu, S. Hirata, and M. Head-Gordon, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0024367 105, 451 (2001).
7. D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, and L. Serrano-Andres, Mol. Phys. MOPHAM 0026-8976 10.1080/002689799163280 97, 859 (1999).
8. N. T. Maitra, F. Zhang, R. J. Cave, and K. Burke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1651060 120, 5932 (2004).
9. R. J. Cave, F. Zhang, N. T. Maitra, and K. Burke, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.03.051 389, 39 (2004).
10. J. Neugebauer and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1785775 121, 6155 (2004).
11. I. A. Mikhailov, S. Tafur, and A. Masunov, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.77.012510 77, 012510 (2008).
12. O. Gritsenko and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1759320 121, 655 (2004).
13. A. M. K. Müller, Phys. Lett. 105A, 446 (1984). 0031-9163
14. M. Buijse, Ph.D. thesis, Vrije Universiteit, 1991.
15. M. Buijse and E. J. Baerends, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970110070243 100, 401 (2002).
16. C. Kollmar and B. A. HeΒ, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1634554 120, 3158 (2004).
17. C. Kollmar, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1819319 121, 11581 (2004).
18. O. V. Gritsenko, K. Pernal, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1906203 122, 204102 (2005).
19. M. Piris, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20858 106, 1093 (2006).
20. M. Piris, X. Lopez, and J. M. Ugalde, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2743019 126, 214103 (2007).
21. N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.195120 75, 195120 (2007).
22. N. N. Lathiotakis and M. A. Marques, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2899328 128, 184103 (2008).
23. M. A. Marques and N. N. Lathiotakis, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.77.032509 77, 032509 (2008).
24. D. R. Rohr, K. Pernal, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2998201 129, 164105 (2008).
25. K. Pernal, O. Gritsenko, and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.75.012506 75, 012506 (2007).
26. K. Pernal, K. Giesbertz, O. Gritsenko, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2800016 127, 214101 (2007).
27. K. J. H. Giesbertz, E. J. Baerends, and O. V. Gritsenko, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.033004 101, 033004 (2008).
28. P. Hohenberg and W. Kohn, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.136.B864 136, B864 (1964).
29. T. L. Gilbert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.12.2111 12, 2111 (1975).
30. E. Runge and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.52.997 52, 997 (1984).
31. N. N. Bogolyubov, Problems of Dynamical Theory in Statistical Physics (OGIZ, Moscow-Leningrad, 1946).
32. M. Bonitz, Quantum Kinetic Theory (Teubner-Verlag, Stuttgart, Leipzig, 1998).
33. P. -O. Löwdin and H. Shull, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.101.1730 101, 1730 (1956).
34. T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
35. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466439 100, 2975 (1994).
36. GAMESS-UK is a package of ab initio programs, see: http://www.cfs.dl.ac. uk/gamess-uk/index.shtml; M. F. Guest, I. J. Bush, H. J. J. van Dam, P. Sherwood, J. M. H. Thomas, J. H. van Lenthe, R. W. A. Havenith, and J. Kendrick Mol. Phys. MOPHAM 0026-8976 10.1080/00268970512331340592 103, 719 (2005).
37. E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney, and D. Sorensen, LAPACK Users' Guide, 3rd ed. (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1999).
38. DALTON, a molecular electronic structure program, Release 2.0, 2005, see http://www.kjemi.uio.no/software/dalton/dalton.html.
39. N. T. Maitra, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1924599 122, 234104 (2005).
40. N. T. Maitra, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2387951 125, 184111 (2006).
41. M. E. Casida, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1836757 122, 054111 (2005).
42. K. Pernal and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2137325 124, 014102 (2006).
43. P. Leiva and M. Piris, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2135289 123, 214102 (2005).
44. K. Pernal and J. Cioslowski, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b704797e 9, 5956 (2007).
45. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1672392 51, 2657 (1969).