Elongation method: Towards linear scaling for electronic structure of random polymers and other quasilinear materials

Challenges and Advances in Computational Chemistry and Physics

Volumn 13, Issue , 2011, Pages 175-198

  Gu, Feng Long ^a,d   Kirtman, Bernard ^b   Aoki, Yuriko ^c,d  

^a SOUTH CHINA NORMAL UNIVERSITY   (China)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c KYUSHU UNIVERSITY   (Japan)

^d JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Cutoff technique; Elongation method; Linear scaling; Localization method; Quasi one dimensional systems

Indexed keywords

EID: 85066800128     PISSN: 25424491     EISSN: 25424483     Source Type: Book Series    
DOI: 10.1007/978-90-481-2853-2_9     Document Type: Chapter

References (41)

1. Gao J, Truhlar DG (2002) Annu rev phys chem 53:467–505
2. (a)Yang W (1995) Phys Rev Lett 66:447;
3. (b) Yang W (1991) Phys Rev A44:7823;
4. (c) Yang W, Lee T-S (1995) J Chem Phys 103:5674
5. (a)Kirtman B (1999) In: Surjan P, (ed.) Topics in current Chemistry, localization and correlation –A tribute to Ede Kapuy, Springer, 203:147;
6. (b) Kirtman B (1982) J Chem Phys 86:1059;
7. (c) Kirtman B, de Melo C (1981) J Chem Phys 75:4592
8. (a)Kitaura K, Sawai T, Asada T, Nakano T, Uebayasi M (1999) Chem Phys Lett 312:319;
9. (b) Kitaura K, Ikeo E, Asada T, Nakano T, Uebayasi M (1999) Chem Phys Lett 313:701;
10. (c) Fedorov DG, Olson RM, Kitaura K, Gordon MS, Koseki S (2004) J Comput Chem 25:872;
11. (d) Fedorov DG, Kitaura K (2004) J Chem Phys 120:6832;
12. (e) Komeiji Y, Inadomi Y, Nakano T (2004) Comput Biol & Chem 28:155;
13. (f) Stewart JJP (1996) Int J Quantum Chem 58:133;
14. (g) Yokojima S, Wang XJ, Zhou DH, Chen GH (1999) J Chem Phys 111:10444;
15. (h) Babu K, Gadre SR (2003) J Comput Chem 24:484
16. Imamura A, Aoki Y, Maekawa K (1991) J Chem Phys 95:5419
17. Ohnishi S, Gu FL, Naka K, Imamura A, Kirtman B, Aoki Y (2004) J Phys Chem A 108:8478
18. Pomogaeva A, Springborg M, Kirtman B, Gu FL, Aoki Y (2009) J Chem Phys 130:194106
19. Mitani M, Imamura A (1995) J Chem Phys 103:663
20. Mitani M, Aoki Y, Imamura A (1995) Int J Quantum Chem 54:167
21. (a) Mitani M Imamura A (1993) J Chem Phys 98:7086;
22. (b) Mitani M, Aoki Y, Imamura A (1994) J Chem Phys 100:2346
23. (a) Aoki Y, Suhai S, Imamura A (1994) J Chem Phys 101:10808;
24. (b) Aoki Y, Suhai S, Imamura A (1994) Int J Quantum Chem 52:267;
25. (c) Mitani M, Aoki Y, Imamura A (1995) Int J Quantum Chem 54:167
26. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA, Jr. (1993) J Comput Chem 14:1347
27. Gu FL, Aoki Y, Korchowiec J, Imamura A, Kirtman B (2004) J Chem Phys 121:10385
28. Korchowiec J, Lewandowski J, Makowski M, Gu FL, Aoki Y (2009) J Comput Chem 30:2515
29. Edmiston C, Rüdenberg K (1963) Rev Mod Phys 35:457
30. Del Re G (1963) Theor Chim Acta (Berl) 1:188
31. Reed AE, Weinhold F (1985) J Chem Phys 83:1736
32. Imamura A, Aoki Y (1997) Adv Colloid Interface Sci71:147
33. (a) White CA, Head-Gordon M (1994) J Chem Phys 101:6593;
34. (b) White CA, Johnson BG, Gill PMW, Head-Gordon M (1996) Chem Phys Lett 253:268
35. GAMESS, version 14, January 2003 (R2), Iowa State University: Iowa.
36. Ditchfield R, Hehre WJ, Pople JA (1971) J Chem Phys 54:724
37. Chaban G, Schmidt MW, Gordon MS (1997) Theoret Chem Acc 97:88
38. Chen W, Yu G-T, Gu FL, Aoki Y (2009) J Phys Chem C, 113:8447
39. Makowski M, Korchowiec J, Gu FL, Aoki Y (2009) J Comput Chem 31:1733
40. Kirtman B (1995) Int J Quantum Chem 55:103
41. Gu FL, Aoki Y unpublished results