A density-matrix-based simulated annealing (SA) technique for locating minimum energy structures on the neutral polythiophene potential energy surface

Journal of Theoretical and Computational Chemistry

Volumn 7, Issue 5, 2008, Pages 977-987

  Nandy, Subhajit ^a,c   Chaudhury, Pinaki ^a   Sharma, Rahul ^b   Bhattacharyya, S P ^b  

^a UNIVERSITY OF CALCUTTA   (India)

^b DEPARTMENT OF MATERIALS SCIENCE   (India)

^c Andrews Higher Secondary School   (India)

Author keywords

Density matrix based optimization; Global geometry optimization; Hybrid method using simulated annealing; Polythiophene and polyselanophene; Simulated annealing method

Indexed keywords

EID: 57249114588     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633608004234     Document Type: Article

References (32)

1. Kobayashi M, Chen J, Chung TC, Moraes F, Heeger AJ, Wudl F, Synth Met 9:77, 1984.
2. Chung TC, Kaufman JH, Heeger AJ, Wudl F, Phys Rev B 30:702, 1984.
3. Logdlund M, Lazzaroni R, Stafström S, Salaneck WR, Bredas JL, Phys Rev Lett 63:1841, 1989.
4. Jugnet Y, Tourillon G, Duc TM, Phys Rev Lett 56:1862, 1986.
5. Kaneto K, Kohno Y, Yoshino K, Solid State Commun 51:267, 1984.
6. Vardeny Z, Ehrenfreund E, Brafman O, Nowak M, Schaffer H, Heeger AJ, Wuld F, Phys Rev Lett 56:671, 1987.
7. Ziemelis KE, Hussain AT, Bradley DDC, Friend RH, Phys Rev Lett 66:2231, 1991;
8. Tourillon G, Courier D, Gamier P, Vivien D, J Phys Chem 88:1049, 1984;
9. Horowitz G, Yassar A, Von Bardeeleben HJ, Synth Met 62:245, 1994.
10. Lavarda FC, dos Santos MC, Galvao DS, Lak B, Phys Rev B 49:979, 1994.
11. Cornil J, Beljonne D, Bredas JL, J Chem Phys 103:842, 1995.
12. Stafström S, Bredas JL, Phys Rev B 38:4180, 1988.
13. Giri D, Kundu K, Phys Rev B 53:4340, 1996.
14. Ehrendorfer Ch, Karpfen A, J Phys Chem 98:7492, 1994.
15. Bredas JL, Heeger AJ, Macromolecules 23:1150, 1990.
16. Tol AJW, Synth Met 74:95, 1995.
17. Bertho D, Jouanin C, Phys Rev B 35:626, 1987;
18. Bertho D, Leghdir A, Jouanin C, Phys Rev B 38:12531, 1988.
19. Radhakrishnan S, Parthasarathi R, Subramaniam V, Somanathan N, J Chem Phys 123:164905, 2005.
20. van M Fassen, de Boeij PL, J Chem Phys 121:10707, 2004.
21. Clark J, Silva C, Friend RH, Spano FC, Phys Rev Lett 98:206406, 2007.
22. Meisel KD, Vocks H, Bobbert PA, Phys Rev B 71:205206, 2005.
23. Chaudhury P, Bhattacharyya SP, Int J Quant Chem 91:663, 2003.
24. Su WP, Schrieffer JR, Heeger AJ, Phys Rev Lett 42:1698, 1979.
25. Su WP, Schrieffer JR, Heeger AJ, Phys Rev B 22:2000, 1980;
26. Bredas JL, Chance RR, Silbey R, Phys Rev B 26:5843, 1982.
27. Santos dos MC, Bredas JL, Phys Rev Lett 62:2499, 1989.
28. Kirkpatrick S, Gelatt CD, Vecchi MP, Science 220:671, 1983.
29. Kirkpatrick S, J Stat Phys 34:975, 1984.
30. Car R, Parrinello M, Phys Rev Lett 55:2471, 1985.
31. Dutta P, Mazumdar D, Bhattacharyya SP, Chem Phys Lett 181:288, 1991.
32. Dutta P, Bhattacharyya SP, Chem Phys Lett 184:330, 1991.