Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method

Theoretical Chemistry Accounts

Volumn 130, Issue 4-6, 2011, Pages 701-709

  Touma, Tsuguki ^a   Kobayashi, Masato ^a,b   Nakai, Hiromi ^a,b,c  

^a WASEDA UNIVERSITY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Correlation theory; Divide and conquer; Finite field method; Hyperpolarizability; Linear scaling; Nonlinear optics

Indexed keywords

EID: 81855177372     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-011-0964-2     Document Type: Article

References (55)

1. Yesodhaa SK, Sadashiva Pillaia CK, Tsutsumi N (2004) Prog Polym Sci 29: 45.
2. Huanga JP, Yu KW (2006) Phys Rep 431: 87.
3. Choa MJ, Choia DH, Sullivanb PA, Akelaitis AJP, Daltonb LR (2008) Prog Polym Sci 33: 1013.
4. Khoo IC (2009) Phys Rep 471: 221.
5. Imamura A, Aoki Y, Maekawa K (1991) J Chem Phys 95: 5419.
6. Aoki Y, Suhai S, Imamura A (1994) Int J Quantum Chem 52: 267.
7. Makowski M, Korchowiec J, Gu FL, Aoki Y (2010) J Comput Chem 31: 1733.
8. Korchowiec J, Gu FL, Aoki Y (2005) Int J Quantum Chem 105: 875.
9. Gu FL, Aoki Y, Korchowiec J, Imamura A, Kirtman B (2004) J Chem Phys 121: 10385.
10. Korchowiec J, Gu FL, Imamura A, Kirtman B, Aoki Y (2005) Int J Quantum Chem 102: 785.
11. Korchowiec J, Lewandowski J, Makowski M, Gu FL, Aoki Y (2009) J Comput Chem 30: 2515.
12. Aoki Y, Gu FL (2009) In: Proceedings of the international conference of computational methods in sciences and engineering (ICCMSE 2009) AIP conference proceeding.
13. Yang W (1991) Phys Rev Lett 66: 1438.
14. Yang W, Lee TS (1995) J Chem Phys 103: 5674.
15. Akama T, Kobayashi M, Nakai H (2007) J Comput Chem 28: 2003.
16. Akama T, Fujii A, Kobayashi M, Nakai H (2007) Mol Phys 105: 2799.
17. Kobayashi M, Akama T, Nakai H (2006) J Chem Phys 125: 204106.
18. Kobayashi M, Imamura Y, Nakai H (2007) J Chem Phys 127: 074103.
19. Kobayashi M, Nakai H (2008) J Chem Phys 129: 044103.
20. Kobayashi M, Nakai H (2009) J Chem Phys 131: 114108.
21. Kobayashi M, Nakai H (2009) Int J Quantum Chem 109: 2227.
22. Kobayashi M, Yoshikawa T, Nakai H (2010) Chem Phys Lett 500: 172.
23. Kobayashi M, Kunisada T, Akama T, Sakura D, Nakai H (2011) J Chem Phys 134: 034105.
24. Touma T, Kobayashi M, Nakai H (2010) Chem Phys Lett 485: 247.
25. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA Jr (1993) J Comput Chem 14: 1347.
26. Kobayashi M, Nakai H (2011) Divide-and-conquer approaches to quantum chemistry: Theory and implementation. In: Papadopoulos MG, Zalesny R, Mezey PG, Leszczynski J (eds) Linear-scaling techniques in computational chemistry and physics. Springer, Berlin, pp 97-127.
27. Kobayashi M, Akama T, Nakai H (2009) J Comput Chem Jpn 8: 1.
28. Gu FL, Aoki Y, Imamura A, Bishop DM, Kirtman B (2003) Mol Phys 101: 1487.
29. Ohnishi S, Gu FL, Naka K, Imamura A, Kirtman B, Aoki Y (2004) J Phys Chem A 108: 8478.
30. Ohnishi S, Orimoto Y, Gu FL, Aoki Y (2007) J Chem Phys 127: 084702.
31. Chen W, Yu G, Gu FL, Aoki Y (2009) Chem Phys Lett 474: 175.
32. Yu GT, Chen W, Gu FL, Aoki Y (2010) J Comput Chem 31: 863.
33. Pomogaeva A, Gu FL, Imamura A, Aoki Y (2010) Theor Chem Acc 125: 453.
34. Yan LK, Pomogaeva A, Gu FL, Aoki Y (2010) Theor Chem Acc 125: 511.
35. Fedorov DG, Kitaura K (2007) J Phys Chem A 111: 6904.
36. Fedorov DG, Kitaura K (eds) (2009) The fragment molecular orbital method: practical applications to large molecular systems. CRC Press, Boca Raton.
37. Mochizuki Y, Ishikawa T, Tanaka K, Tokiwa H, Nakano T, Tanaka S (2006) Chem Phys Lett 418: 418.
38. Ishikawa T, Mochizuki Y, Imamura K, Nakano T, Mori H, Tokiwa H, Tanaka K, Miyoshi E, Tanaka S (2006) Chem Phys Lett 430: 361.
39. Nakai H (2002) Chem Phys Lett 363: 73.
40. Mulliken RS (1955) J Chem Phys 23: 1833.
41. Nesbet RK (1969) Adv Chem Phys 14: 1.
42. Grimme S (2003) J Chem Phys 118: 9095.
43. Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56: 2257.
44. Hariharan PC, Pople JA (1973) Theor Chim Acta 28: 213.
45. Becke AD (1993) J Chem Phys 98: 5648.
46. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J Phys Chem 98: 11623.
47. Becke AD (1988) Phys Rev A 38: 3098.
48. Lee C, Yang W, Parr RG (1988) Phys Rev B 37: 785.
49. Iikura H, Tsuneda T, Yanai T, Hirao K (2001) J Chem Phys 115: 3540.
50. Mosley DH, Champagne B, André JM (1995) Int J Quantum Chem 29: 117.
51. Champagne B, Perpète EA, van Gisbergen SJA, Baerends E-J, Snijders JG, Soubra-Ghaoui C, Robins KA, Kirtman B (1998) J Chem Phys 109: 10489.
52. Kirtman B, Toto JL, Robins KA, Hasan M (1995) J Chem Phys 102: 5350.
53. Rice JE, Handy NC (1991) J Chem Phys 94: 4959.
54. Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys 72: 650.
55. Clark T, Chandrasekhar J, Spitznagel GW, Schleyer PvR (1983) J Comput Chem 4: 294.