TurboTDDFT - A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

Computer Physics Communications

Volumn 182, Issue 8, 2011, Pages 1744-1754

  Malcioǧlu, Osman Bariş ^a,e   Gebauer, Ralph ^b,c   Rocca, Dario ^d   Baroni, Stefano ^a,c  

^a SISSA   (Italy)

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

^c IOM CNR LABORATORIO TASC   (Italy)

^d UNIVERSITY OF CALIFORNIA   (United States)

^e UNIVERSITY OF LIÈGE   (Belgium)

Author keywords

Density functional perturbation theory; Lanczos method; Linear response; Liouville equation; Optical spectra; Quantum ESPRESSO; Time dependent density functional theory

Indexed keywords

DENSITY-FUNCTIONAL PERTURBATION THEORY; LANCZOS METHOD; LINEAR RESPONSE; LIOUVILLE EQUATION; OPTICAL SPECTRA; QUANTUM ESPRESSO; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

ATOMIC SPECTROSCOPY; COMPUTER ARCHITECTURE; COMPUTER OPERATING SYSTEMS; COMPUTER SYSTEMS PROGRAMMING; DISTRIBUTED COMPUTER SYSTEMS; FORTRAN (PROGRAMMING LANGUAGE); LAPTOP COMPUTERS; LATTICE VIBRATIONS; LIBRARIES; LIGHT ABSORPTION; MASS SPECTROMETRY; MATHEMATICAL OPERATORS; MOLECULAR SPECTROSCOPY; NANOSYSTEMS; PARALLEL ARCHITECTURES; PERTURBATION TECHNIQUES; SOFTWARE TESTING; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 79957824375     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2011.04.020     Document Type: Article

References (45)

1. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
2. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
3. E. Runge, and E.K.U. Gross Phys. Rev. Lett. 52 1984 997
4. M.A.L. Marques, C.A. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E.K.U. Gross Time Dependent Density Functional Theory 2006 Springer-Verlag Berlin, Heidelberg
5. A. Dreuw, J.L. Weisman, and M. Head-Gordon J. Chem. Phys. 119 2003 2943
6. D. Rocca, D. Lu, and G. Galli J. Chem. Phys. 133 2010 164109
7. P. Ghosh, and R. Gebauer J. Chem. Phys. 132 2010 104102
8. B. Walker, A.M. Saitta, R. Gebauer, and S. Baroni Phys. Rev. Lett. 96 2006 113001
9. D. Rocca, Y. Saad, R. Gebauer, and S. Baroni J. Chem. Phys. 128 2008 154105
10. B. Walker, and R. Gebauer J. Chem. Phys. 127 2007 164106
11. D. Rocca, Time-dependent density-functional perturbation theory: new algorithms with applications to molecular spectra, SISSA PhD thesis, http://www.sissa.it/cm/thesis/2007/Dario-Rocca-PhD-Thesis.pdf.
12. E.K.U. Gross, and W. Kohn Phys. Rev. Lett. 55 1985 2850
13. M. Petersilka, U.J. Gossmann, and E.K.U. Gross Phys. Rev. Lett. 76 1996 1212
14. M.E. Casida D.P. Chong, Recent Advances in Density Functional Methods, Part I 1995 World Scientific Singapore 155
15. A. Castro, H. Appel, Micael Oliveira, C.A. Rozzi, X. Andrade, F. Lorenzen, M.A.L. Marques, E.K.U. Gross, and A. Rubio Phys. Stat. Sol. B 243 2006 2465
16. M.A.L. Marques, A. Castro, G.F. Bertsch, and A. Rubio Comput. Phys. Commun. 151 2003 60
17. S. Baroni, P. Giannozzi, and A. Testa Phys. Rev. Lett. 58 1987 1861
18. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi Rev. Mod. Phys. 73 2001 515
19. http://www.gnu.org/licenses/gpl.html
20. S. Scandolo, P. Giannozzi, C. Cavazzoni, S. de Gironcoli, A. Pasquarello, and S. Baroni Z. Kristallog. 220 2005 574
21. P. Giannozzi J. Phys. Cond. Mat. 21 2009 395502
22. http://www.quantum-espresso.org
23. F. Bassani, and M. Altarelli Interaction of radiation with condensed matter Handbook of Synchroton Radiation 1983 North Holland Amsterdam 465 597
24. R. Bauernschmitt, and R. Ahlrichs Chem. Phys. Lett. 256 1996 454
25. W. Thomas Naturwissenschaften 13 1925 627
26. W. Kuhn Z. Phys. 33 1925 408
27. F. Reiche, and W. Thomas Z. Phys. 34 1925 510
28. A. Baldereschi, and E. Tosatti Phys. Rev. B 17 1978 4710
29. S. Baroni, and R. Resta Phys. Rev. B 33 1986 7017
30. J. Tobik, and A. Dal Corso J. Chem. Phys. 120 2004 9934
31. D.W. Bullet, R. Haydock, V. Heine, and M. Kelly Solid State Physics vol. 35 1980 Academic New York
32. Y. Saad SIAM J. Numer. Anal. 19 1982 485
33. S. Baroni, R. Gebauer, and O.B. Malcioglu J. Phys. Cond. Mat. 22 2010 074204
34. B.G. Walker, S.C. Hendy, R. Gebauer, and R.D. Tilley Eur. Phys. J. B 66 2008 7
35. A. Gali, M. Vörös, D. Rocca, G.T. Zimanyi, and G. Galli Nano Lett. 9 2009 3780
36. D. Rocca, R. Gebauer, F. De Angelis, M.K. Nazeeruddin, and S. Baroni Chem. Phys. Lett. 475 2009 49
37. L. Huang, D. Rocca, S. Baroni, K.E. Gubbins, and M. Buongiorno Nardelli J. Chem. Phys. 130 2009 194701
38. F. De Angelis, S. Fantacci, and R. Gebauer J. Phys. Chem. Lett. 2 2011 813
39. R. Martin Electronic Structure: Basic Theory and Practical Methods 2004 Cambridge University Press Cambridge, UK (Chapter 20.4)
40. K. Yabana, and G.F. Bertsch Int. J. Quant. Chem. 75 1999 55
41. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
42. J.P. Perdew, and A. Zunger Phys. Rev. Lett. 23 1981 5048
43. A. Castro, M.A.L. Marques, and A. Rubio J. Chem. Phys. 121 2004 3425
44. A. Kokalj Comp. Mater. Sci. 28 2003 155 Code available from http://www.xcrysden.org/
45. S. Baroni, R. Gebauer, in: M.A.L. Marques, N. Maitra, F. Nogueira, E.K.U. Gross, A. Rubio (Eds.), Fundamentals of Time-Dependent Density Functional Theory, Springer, Berlin, in preparation.