Excited-state forces within time-dependent density-functional theory: A frequency-domain approach

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 76, Issue 5, 2007, Pages

  Sitt, Amit ^a   Kronik, Leeor ^a   Ismail Beigi, Sohrab ^b   Chelikowsky, James R ^c  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^b Yale University   (United States)

^c UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; FREQUENCY DOMAIN ANALYSIS; GREEN'S FUNCTION; MOLECULAR DYNAMICS;

COMPUTATIONAL FRAMEWORK; LINEAR RESPONSE THEORY;

EXCITED STATES;

EID: 35748975168     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.76.054501     Document Type: Article

References (33)

1. See, e.g., C. E. Wayne and R. P. Wayne, Photochemistry (Oxford Science Publications, Oxford, 1996).
2. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Dover, Mineola, NY, 1989), Chap..
3. S. Ismail-Beigi and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.076401 90, 076401 (2003).
4. S. Ismail-Beigi and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.156401 95, 156401 (2005).
5. E. Runge and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.52.997 52, 997 (1984).
6. Time-Dependent Density Functional Theory, edited by, M. Marques, C. A. Ullrich, F. Nogueira, A. Rubio, K. Burke, and, E. K. U. Gross, (Springer, Berlin, 2006).
7. N. L. Doltsinis and D. S. Kosov, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1872812 122, 144101 (2005).
8. G. Scalmani, M. J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2173258 124, 094107 (2006).
9. J. Hütter, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1540109 118, 3928 (2003);
10. I. Tavernelli, U. F. Röhrig, and U. Rothlisberger, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970512331339378 103, 963 (2005).
11. M. E. Casida, in Recent Advances in Density Functional Methods, edited by, D. P. Chong, (World Scientific, Singapore, 1995), Part I, p. 155.
12. W. R. Burdick, Y. Saad, L. Kronik, I. Vasiliev, M. Jain, and J. R. Chelikowsky, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(03)00413- 2 156, 22 (2003).
13. I. Vasiliev, S. Öǧüt, and J. R. Chelikowsky, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.1919 82, 1919 (1999);
14. I. Vasiliev, S. Öǧüt, and J. R. Chelikowsky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.R8477 60, R8477 (1999);
15. I. Vasiliev, S. Öǧüt, and J. R. Chelikowsky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.115416 65, 115416 (2002).
16. I. Vasiliev, L. Kronik, and J. R. Chelikowsky, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/15/35/201 15, R1517 (2003).
17. I. Vasiliev and R. M. Martin, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.69.052508 69, 052508 (2004).
18. J. C. Idrobo, M. Yang, K. A. Jackson, and S. Öǧüt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.153410 74, 153410 (2006);
19. J. C. Idrobo, S. Öǧüt, and J. Jellinek, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.085445 72, 085445 (2005).
20. G. Nesher, L. Kronik, and J. R. Chelikowsky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.035344 71, 035344 (2005).
21. M. Lopez del Puerto, M. L. Tiago, and J. R. Chelikowsky, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.096401 97, 096401 (2006);
22. M. Lopez del Puerto, M. L. Tiago, I. Vasiliev, and J. R. Chelikowsky, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.72.052504 72, 052504 (2005).
23. M. C. Troparevsky, L. Kronik, and J. R. Chelikowsky, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1585013 119, 2284 (2003);
24. M. C. Troparevsky, L. Kronik, and J. R. Chelikowsky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.033311 65, 033311 (2002).
25. Y.-L. Bai, X.-R. Xiang, X.-H. Cheng, and X.-D. Yang, Chin. Phys. CHPHF4 1009-1963 10.1088/1009-1963/16/3/024 16, 700 (2007).
26. J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.72.1240 72, 1240 (1994).
27. J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.11355 50, 11355 (1994).
28. L. Kronik, A. Makmal, M. L. Tiago, M. M. G. Alemany, M. Jain, X. Y. Huang, Y. Saad, and J. R. Chelikowsky, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200541463 243, 1063 (2006).
29. R. P. Feynman, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.56.340 56, 340 (1939);
30. H. Hellman, Einführung in Quantenchemie (Deuticke, Leipzig, 1937).
31. S. Baroni, S. de Gironcoli, and A. del Corso, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001).
32. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
33. A. A. Radzig and B. M. Smirnov, Reference Data on Atoms, Molecules and Ions (Springer, Berlin, 1985).