Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy

Physical Review Letters

Volumn 96, Issue 11, 2006, Pages

  Walker, Brent ^a,b   Saitta, A Marco ^c   Gebauer, Ralph ^a,b   Baroni, Stefano ^b,d  

^a ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^d SISSA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

NONSYMMETRIC BLOCK-LANCZOS METHOD; OPTICAL SPECTROSCOPY;

ALGORITHMS; COMPUTATION THEORY; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; SPECTROSCOPIC ANALYSIS;

OPTICAL SYSTEMS;

EID: 33645089207     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.96.113001     Document Type: Article

References (32)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); PHRVAO 0031-899X 10.1103/PhysRev.136.B864
2. W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965). PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
3. E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984). PRLTAO 0031-9007 10.1103/PhysRevLett.52.997
4. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002). RMPHAT 0034-6861 10.1103/RevModPhys.74.601
5. L. Reining, V. Olevano, A. Rubio, and G. Onida, Phys. Rev. Lett. 88, 066404 (2002). PRLTAO 0031-9007 10.1103/PhysRevLett.88.066404
6. M.E. Casida, in Recent Advances in Density Functional Methods Part I, edited by, D.P. Chong, (World Scientific, Singapore, 1995), p. 155;
7. M.E. Casida, J. Chem. Phys. 122, 054111 (2005). JCPSA6 0021-9606 10.1063/1.1836757
8. See, e.g., A.D. McLachlan and M.A. Ball, Rev. Mod. Phys. 36, 844 (1964). RMPHAT 0034-6861 10.1103/RevModPhys.36.844
9. R.E. Stratmann, G.E. Scuseria, and M.J. Frisch, J. Chem. Phys. 109, 8218 (1998). JCPSA6 0021-9606 10.1063/1.477483
10. I. Tamm, J. Phys. (Moscow) JOPYA6 0368-3400 9, 449 (1945);
11. S.M. Dancoff, Phys. Rev. 78, 382 (1950); PHRVAO 0031-899X 10.1103/PhysRev.78.382
12. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999). CHPLBC 0009-2614 10.1016/S0009-2614(99)01149-5
13. K. Yabana and G.F. Bertsch, Phys. Rev. B PRBMDO 0163-1829 54, 4484 (1996). 10.1103/PhysRevB.54.4484
14. G.F. Bertsch, J.-I. Iwata, A. Rubio, and K. Yabana, Phys. Rev. B PRBMDO 0163-1829 62, 7998 (2000); 10.1103/PhysRevB.62.7998
15. M.A.L. Marques, X. Lopez, D. Varsano, A. Castro, and A. Rubio, Phys. Rev. Lett. 90, 258101 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.90.258101
16. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987); PRLTAO 0031-9007 10.1103/PhysRevLett.58.1861
17. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001). RMPHAT 0034-6861 10.1103/RevModPhys.73.515
18. Z. Bai and D. Day, Templates for the Solution of Algebraic Eigenvalue Problems: A Practical Guide, Block Lanczos Methods (Section 7.9), edited by, Z. Bai, J. Demmel, J. Dongarra, A. Ruhe, and, H. van der Vorst, (SIAM, Philadelphia, 2000).
19. J. Lorentzon, P.-A. Malmquist, M. Fulscher, and B.O. Roos, Theor. Chim. Acta 91, 91 (1995); TCHAAM 0040-5744
20. M.J. Packer, E.K. Dalskov, T. Enevoldsen, H.J. Jensen, and J.J. Oddershede, J. Chem. Phys. 105, 5886 (1996); JCPSA6 0021-9606 10.1063/1.472430
21. O. Christiansen, H. Koch, A. Halkier, P. Jorgensen, T. Helgaker, and A.S. de Meras, J. Chem. Phys. 105, 6921 (1996); JCPSA6 0021-9606 10.1063/1.471985
22. A. Christiansen, C. Hättig, and P. Jørgensen, Spectrochim. Acta, Part A SAMCAS 1386-1425 55, 509 (1999). 10.1016/S1386-1425(98)00259-5
23. N.C. Handy and D.J. Tozer, J. Comput. Chem. JCCHDD 0192-8651 20, 106 (1999); 10.1002/(SICI)1096-987X(19990115)20:1<106::AID-JCC11>3.0. CO;2-P
24. K. Yabana and G.F. Bertsch, Int. J. Quantum Chem. IJQCB2 0020-7608 75, 55 (1999); 10.1002/(SICI)1097-461X(1999)75:1<55::AID-QUA6>3.0.CO;2-K
25. H.H. Heinze, A. Görling, and N. Rösch, J. Chem. Phys. 113, 2088 (2000). JCPSA6 0021-9606 10.1063/1.482020
26. http://www.quantum-espresso.org/ and http://www.pwscf.org/).
27. [J.P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 23, 5048 (1981)]. 10.1103/PhysRevB.23.5048
28. (http://www.pwscf.org/pseudo.htm)
29. A. Castro, M.A.L. Marques, and A. Rubio, J. Chem. Phys. 121, 3425 (2004). JCPSA6 0021-9606 10.1063/1.1774980
30. E.E. Koch and A. Otto, Chem. Phys. Lett. 12, 476 (1972). CHPLBC 0009-2614 10.1016/0009-2614(72)90011-5
31. L. Ziegler and A.C. Albrecht, J. Chem. Phys. 67, 2753 (1977); JCPSA6 0021-9606
32. M. Ito, H. Abe, and J. Murakami, J. Chem. Phys. 69, 606 (1978). JCPSA6 0021-9606 10.1063/1.436624