Nonadiabatic couplings from time-dependent density functional theory: Formulation by the Kohn-Sham derivative matrix within density functional perturbation theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 87, Issue 3, 2013, Pages

  Hu, Chunping ^a   Tsukagoshi, Takayuki ^b   Sugino, Osamu ^b   Watanabe, Kazuyuki ^a  

^a TOKYO UNIVERSITY OF SCIENCE   (Japan)

^b UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84872973174     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.87.035421     Document Type: Article

References (51)

1. P. Hohenberg and W. Kohn, Phys. Rev. B PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, 864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. A PHRVAO 0031-899X 10.1103/PhysRev.140.A1133 140, 1133 (1965).
3. H. A. Jahn and E. Teller, Proc. R. Soc. London Ser. A 1364-5021 10.1098/rspa.1937.0142 161, 220 (1937).
4. I. B. Bersuker, Chem. Rev. CHREAY 0009-2665 10.1021/cr0004411 101, 1067 (2001). (Pubitemid 35375213)
5. I. B. Bersuker, The Jahn-Teller Effect (Cambridge University Press, Cambridge, 2006).
6. O. Gunnarsson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.51.3493 51, 3493 (1995).
7. J. L. Martins, J. Buttet, and R. Car, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.31.1804 31, 1804 (1985).
8. S. H. Yang, D. A. Drabold, J. B. Adams, and A. Sachdev, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.1567 47, 1567 (1993).
9. X. Q. Wang, S. J. Clark, and R. A. Abram, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.70.235328 70, 235328 (2004). (Pubitemid 40270772)
10. J. L. F. Da Silva, M. J. Piotrowski, and F. Aguilera-Granja, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.125430 86, 125430 (2012).
11. R. Evarestov, E. Blokhin, D. Gryaznov, E. A. Kotomin, R. Merkle, and J. Maier, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.174303 85, 174303 (2012).
12. D. R. Yarkony, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.68.985 68, 985 (1996).
13. W. Domcke, D. R. Yarkony, and H. Köppel, eds., Conical Intersections: Electronic Structure, Dynamics and Spectroscopy (World Scientific, Singapore, 2004).
14. M. Baer, Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections (Wiley, Hoboken, NJ, 2006).
15. V. Chernyak and S. Mukamel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480511 112, 3572 (2000).
16. R. Baer, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)01214-9 364, 75 (2002).
17. S. R. Billeter and A. Curioni, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1834562 122, 034105 (2005). (Pubitemid 41047648)
18. C. Hu, H. Hirai, and O. Sugino, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2755665 127, 064103 (2007). (Pubitemid 47258933)
19. E. Tapavicza, I. Tavernelli, and U. Rothlisberger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.023001 98, 023001 (2007). (Pubitemid 46135203)
20. C. Hu, H. Hirai, and O. Sugino, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2900647 128, 154111 (2008). (Pubitemid 351574614)
21. C. Hu, O. Sugino, and Y. Tateyama, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3226344 131, 114101 (2009).
22. I. Tavernelli, E. Tapavicza, and U. Rothlisberger, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3097192 130, 124107 (2009).
23. R. Send and F. Furche, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3292571 132, 044107 (2010).
24. C. Hu, O. Sugino, H. Hirai, and Y. Tateyama, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.82.062508 82, 062508 (2010).
25. E. Runge and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.52.997 52, 997 (1984).
26. M. E. Casida, in Recent Advances in Density Functional Methods, Part I, edited by, D. P. Chong, (World Scientific, Singapore, 1995), p. 155.
27. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471140 104, 5134 (1996).
28. I. Vasiliev, S. Öǧüt, and J. R. Chelikowsky, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.1919 82, 1919 (1999).
29. I. Vasiliev, S. Öǧüt, and J. R. Chelikowsky, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.65.115416 65, 115416 (2002).
30. S. Baroni, S. de Gironcoli, A. D. Corso, and P. Giannozzi, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001).
31. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.58.1861 58, 1861 (1987).
32. A. A. Quong and B. M. Klein, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.46.10734 46, 10734 (1992).
33. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.48.1425 48, 1425 (1982).
34. F. Furche and R. Ahlrichs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1508368 117, 7433 (2002). (Pubitemid 35354307)
35. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)01149-5 314, 291 (1999).
36. C. Hu, O. Sugino, and K. Watanabe, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3624565 135, 074101 (2011).
37. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, and D. C. Allan, Comp. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02)00325-7 25, 478 (2002). (Pubitemid 35251749)
38. The abinit code is a common project of the Université Catholique de Louvain, Corning Incorporated, the Université de Liège, Mitsubishi Chemical Corp., and other contributors (URL http://www.abinit.org).
39. X. Gonze, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.55.10337 55, 10337 (1997).
40. X. Gonze and C. Lee, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.55. 10355 55, 10355 (1997).
41. S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.1703 54, 1703 (1996).
42. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.1993 43, 1993 (1991).
43. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.26.1738 26, 1738 (1982).
44. M. Desouter-Lecomte, D. Dehareng, B. Leyh-Nihant, M. Th. Praet, A. J. Lorquet, and J. C. Lorquet, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100248a006 89, 214 (1985).
45. C. Hu, O. Sugino, and Y. Miyamoto, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.74.032508 74, 032508 (2006). (Pubitemid 44477059)
46. C. Hu and O. Sugino, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2436887 126, 074112 (2007).
47. M. Baer, A. M. Mebel, and R. Englman, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)00094-5 354, 243 (2002).
48. C. Hu, R. Komakura, Z. Li, and K. Watanabe, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.24130 113, 263 (2013).
49. Y. Liu, I. B. Bersuker, W. Zou, and J. E. Boggs, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2010.07.029 376, 30 (2010).
50. G. J. Halász, Á. Vibók, R. Baer, and M. Baer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2178789 124, 081106 (2006).
51. H. Hirai and O. Sugino, PhysChemChemPhys PPCPFQ 1463-9076 10.1039/b901144g 11, 4570 (2009).