Comparison of quantum Monte Carlo with time-dependent and static density-functional theory calculations of diamondoid excitation energies and Stokes shifts

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 24, 2011, Pages

  Marsusi, F ^a,b   Sabbaghzadeh, J ^a   Drummond, N D ^c  

^a IRANIAN NATIONAL CENTER FOR LASER SCIENCE AND TECHNOLOGY   (Iran)

^b AMIRKABIR UNIVERSITY OF TECHNOLOGY   (Iran)

^c LANCASTER UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84855470267     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.245315     Document Type: Article

References (50)

1. J. E. Dahl, S. G. Liu, and R. M. K. Carlson, Science SCIEAS 0036-8075 10.1126/science.1078239 299, 96 (2003). (Pubitemid 36042408)
2. Y. Wang, E. Kioupakis, X. Lu, D. Wegner, R. Yamachika, J. E. Dahl, R. M. K. Carlson, S. G. Louie, and M. F. Crommie, Nat. Mater. 1476-1122 10.1038/nmat2066 7, 38 (2008).
3. N. D. Drummond, A. J. Williamson, R. J. Needs, and G. Galli, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.096801 95, 096801 (2005). (Pubitemid 41505822)
4. J. Y. Raty, G. Galli, C. Bostedt, T. W. van Buuren, and L. J. Terminello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.037401 90, 037401 (2003).
5. A. J. Lu, B. C. Pan, and J. G. Han, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.72.035447 72, 035447 (2005).
6. G. A. Mansoori, Adv. Chem. Phys. PRLTAO 0065-2385 10.1002/9780470175422. ch4 136, 207 (2007).
7. F. Marsusi, K. Mirabbaszadeh, and G. A. Mansoori, Physica E PELNFM 1386-9477 10.1016/j.physe.2008.12.021 41, 1151 (2009).
8. E. K. U. Gross and R. M. Dreizler, (eds.), Density Functional Theory. B, NATO ASI Series, Ser. B, Vol.337 (Plenum Press, New York, 1995).
9. M. E. Casida, Recent Developments and Applications of Modern Density Functional Theory, edited by, J. M. Seminario, (Elsevier, Amsterdam, 1996).
10. L. Landt, K. Klünder, J. E. Dahl, R. M. K. Carlson, T. Möller, and C. Bostedt, Phys. Rev. Lett PRLTAO 0031-9007 10.1103/PhysRevLett.103.047402 103, 047402 (2009).
11. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
12. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.37.785 37, 785 (1988).
13. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
14. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.33 73, 33 (2001).
15. J. B. Anderson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.431514 63, 1499 (1975);
16. J. B. Anderson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.432868 65, 4121 (1976).
17. J. W. Moskowitz, K. E. Schmidt, M. A. Lee, and M. H. Kalos, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.443612 77, 349 (1982).
18. P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.443766 77, 5593 (1982).
19. X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D. R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M. J. T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah, and J. W. Zwanziger, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2009.07.007 180, 2582 (2009);
20. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D. R. Hamann, and D. C. Allan, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5. 558.65066 220, 558 (2005). (Pubitemid 40778240)
21. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian 98. Revision A.11 [computer program] (Gaussian, Pittsburgh, PA, 1998).
22. R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1674902 54, 724 (1971).
23. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1677527 56, 2257 (1972).
24. J. R. Trail and R. J. Needs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1888569 122, 174109 (2005) (Pubitemid 40665966)
25. J. R. Trail and R. J. Needs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1829049 122, 014112 (2005). (Pubitemid 41047755)
26. C. W. Greeff and W. A. Lester Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476734 109, 1607 (1998). (Pubitemid 128678027)
27. N. Troullier and J. L. Martins, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(90)90686-6 74, 613 (1990).
28. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
29. R. J. Needs, M. D. Towler, N. D. Drummond, and P. López Ríos, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/22/2/ 023201 22, 023201 (2010).
30. N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.70.235119 70, 235119 (2004). (Pubitemid 40270736)
31. D. Alfè and M. J. Gillan, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.70.161101 70, 161101 (2004). (Pubitemid 40100420)
32. C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.60.1719 60, 1719 (1988).
33. N. D. Drummond and R. J. Needs, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.72.085124 72, 085124 (2005). (Pubitemid 43406054)
34. P. López Ríos, A. Ma, N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. E PRLTAO 1539-3755 10.1103/PhysRevE.74.066701 74, 066701 (2006). (Pubitemid 44958110)
35. L. Landt, W. Kielich, D. Wolter, M. Staiger, A. Ehresmann, T. Möller, and C. Bostedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80. 205323 80, 205323 (2009).
36. T. M. Willey, C. Bostedt, T. van Buuren, J. E. Dahl, S. G. Liu, R. M. K. Carlson, R. W. Meulenberg, E. J. Nelson, and L. J. Terminello, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.74.205432 74, 205432 (2006). (Pubitemid 44833677)
37. M. Vörös and A. Gali, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.161411 80, 161411 (R) (2009).
38. A. J. Cohen, P. Mori-Sánchez, and W. Yang, Science SCIEAS 0036-8075 10.1126/science.1158722 321, 792 (2008).
39. See, e.g., M. D. Brown, J. R. Trail, P. López Ríos, and R. J. Needs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2743972 126, 224110 (2007). (Pubitemid 46961580)
40. M. L. Tiago, P. R. C. Kent, R. Q. Hood, and F. A. Reboredo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2973627 129, 084311 (2008).
41. R. van Harrevelt, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2741551 126, 204313 (2007). (Pubitemid 46872179)
42. G. Herzberg, Molecular Spectra and Molecular Structure, Vol. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand, New York 1966).
43. L. C. Lee and C. C. Chiang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.444812 78, 688 (1983).
44. M. G. Curtis and I. C. Walker, J. Chem. Soc. Faraday Trans. JCFTBS 0300-9238 10.1039/f29898500659 85, 659 (1989).
45. A. M. Mebel, S.-H. Lin, and C.-H. Chang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473410 106, 2612 (1997).
46. J. C. Grossman, M. Rohlfing, L. Mitas, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.472 86, 472 (2001). (Pubitemid 32136485)
47. K. Lenzke, L. Landt, M. Hoener, and H. Thomas, J. E. Dahl, S. G. Liu, R. M. K. Carlson, T. Möller, and C. Bostedt, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2773725 127, 084320 (2007). (Pubitemid 47352532)
48. J. Park, J. Lee, K. Sim, J. Wook Han, and W. Yi, Bull. Korean Chem. Soc. BKCSDE 0253-2964 10.5012/bkcs.2008.29.1.177 29, 177 (2008).
49. G. Allan, C. Delerue, and M. Lannoo, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.2961 76, 2961 (1996).
50. A. Franceschetti and S. T. Pantelides, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.033313 68, 033313 (2003).