Unitary optimization of localized molecular orbitals

Journal of Chemical Theory and Computation

Volumn 9, Issue 12, 2013, Pages 5365-5372

  Lehtola, Susi ^a   Jónsson, Hannes ^a,b  

^a AALTO UNIVERSITY   (Finland)

^b UNIVERSITY OF ICELAND   (Iceland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84890485336     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct400793q     Document Type: Article

References (71)

1. Abrudan; et al. Signal Processing 2009, 89, 1704
2. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864
3. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133
4. Saebø, S.; Pulay, P. Annu. Rev. Phys. Chem. 1993, 44, 213
5. Hampel, C.; Werner, H.-J. J. Chem. Phys. 1996, 104, 6286
6. Werner, H.-J.; Pflüger, K. Annu. Rep. Comput. Chem. 2006, 2, 53
7. Polly, R.; Werner, H.-J.; Manby, F. R.; Knowles, P. J. Mol. Phys. 2004, 102, 2311
8. Peng, L.; Gu, F. L.; Yang, W. Phys. Chem. Chem. Phys. 2013, 15, 15518
9. Barr, R.; Basch, H. Chem. Phys. Lett. 1975, 32, 537
10. Cioslowski, J. Int. J. Quantum Chem. Symp. 1990, 24, 015
11. Liu, S.; Pérez-Jordá, J. M.; Yang, W. J. Chem. Phys. 2000, 112, 1634
12. Feng, H.; Jiang, B.; Li, L.; Yang, W. J. Chem. Phys. 2004, 120, 9458
13. Foster, J.; Boys, S. Rev. Mod. Phys. 1960, 32, 300
14. Edmiston, C.; Ruedenberg, K. Rev. Mod. Phys. 1963, 35, 457
15. Pipek, J.; Mezey, P. G. J. Chem. Phys. 1989, 90, 4916
16. Jansík, B.; Høst, S.; Kristensen, K.; Jørgensen, P. J. Chem. Phys. 2011, 134, 194104
17. Høyvik, I.-M.; Jansik, B.; Jørgensen, P. J. Chem. Phys. 2012, 137, 224114
18. von Niessen, W. J. Chem. Phys. 1972, 56, 4290
19. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833
20. Høyvik, I.-M.; Jansik, B.; Jørgensen, P. J. Comput. Chem. 2013, 34, 1456
21. Cioslowski, J. J. Math. Chem. 1991, 8, 169
22. Alcoba, D. R.; Lain, L.; Torre, A.; Bochicchio, R. C. J. Comput. Chem. 2006, 27, 596
23. Lehtola, S.; Jónsson, H. Manuscript in preparation.
24. Ciupka, J.; Hanrath, M.; Dolg, M. J. Chem. Phys. 2011, 135, 244101
25. Dubillard, S.; Rota, J.-B.; Saue, T.; Faegri, K. J. Chem. Phys. 2006, 124, 154307
26. Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 92, 5397
27. Oña, O. B.; Alcoba, D. R.; Tiznado, W.; Torre, A.; Lain, L. Int. J. Quantum Chem. 2013, 113, 1401
28. Subotnik, J. E.; Dutoi, A. D.; Head-Gordon, M. J. Chem. Phys. 2005, 123, 114108
29. Almlöf, J. E; Faegri, K., Jr.; Korsell, K. J. Comput. Chem. 1982, 3, 385
30. Edmiston, C.; Ruedenberg, K. J. Chem. Phys. 1965, 43, S97
31. Fletcher, R.; Reeves, C. M. The Computer Journal 1964, 7, 149
32. Fletcher, R.; Powell, M. J. D. The Computer Journal 1963, 6, 2
33. Ryback, W.; Poirier, R.; Kari, R. Int. J. Quantum Chem. 1978, 13, 1
34. Broyden, C. G. J. Inst. Math. Appl. 1975, 6, 222
35. Fletcher, R. The Computer Journal 1970, 13, 317
36. Goldfarb, D. Mathematics of Computation 1970, 24, 22
37. Shanno, D. F. Mathematics of Computation 1970, 24, 647
38. Kari, R. Int. J. Quantum Chem. 1984, 25, 321
39. Leonard, J. M.; Luken, W. L. Theor. Chem. Acc. 1982, 62, 107
40. Leonard, J. M.; Luken, W. L. Int. J. Quantum Chem. 1984, 25, 355
41. Pulay, P. Chem. Phys. Lett. 1980, 73, 393
42. Subotnik, J. E.; Shao, Y.; Liang, W.; Head-Gordon, M. J. Chem. Phys. 2004, 121, 9220
43. Subotnik, J. E.; Sodt, A.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2007, 9, 5522
44. Høyvik, I.-M.; Jansik, B.; Jørgensen, P. J. Chem. Theor. Comput. 2012, 8, 3137
45. Absil, P. A.; Mahony, R.; Sepulchre, R. Optimization algorithms on matrix manifolds; Princeton University Press: Princeton, NJ, 2008; p 136.
46. Høyvik, I.-M.; Jørgensen, P. J. Chem. Phys. 2013, 138, 204104
47. Klüpfel, S.; Klüpfel, P.; Jónsson, H. Phys. Rev. A 2011, 84, 050501
48. Klüpfel, S.; Klüpfel, P.; Jónsson, H. J. Chem. Phys. 2012, 137, 124102
49. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048
50. Klüpfel, S.; Klüpfel, P.; Tsemekhman, K.; Jónsson, H. Lecture Notes in Computer Science 2012, 7134, 23
51. Abrudan, T. E.; Eriksson, J.; Koivunen, V. IEEE Transactions on Signal Processing 2008, 56, 1134
52. Abrudan, T.; Eriksson, J.; Koivunen, V. Signal Processing 2009, 89, 1704
53. Manton, J. H. IEEE Transactions on Signal Processing 2002, 50, 635
54. Polak, E.; Ribière, G. Revue française d'informatique et de recherche opérationnelle 1969, 3, 35
55. Polyak, B. USSR Computational Mathematics and Mathematical Physics 1969, 9, 94
56. Lehtola, S. ERKALE-HF/DFT from Hel. 2013; http://erkale.googlecode.com.
57. Lehtola, J.; Hakala, M.; Sakko, A.; Hämäläinen, K. J. Comput. Chem. 2012, 33, 1572
58. Moler, C.; Van Loan, C. SIAM Rev. 1978, 20, 801
59. Ostlund, N. S. J. Chem. Phys. 1972, 57, 2994
60. Edwards, W. D. Int. J. Quantum Chem. 1988, 34, 549
61. Obara, S.; Saika, A. J. Chem. Phys. 1986, 84, 3963
62. Baerends, E. J. Chem. Phys. 1973, 2, 41
63. Sambe, H.; Felton, R. H. J. Chem. Phys. 1975, 62, 1122
64. Yang, R.; Rendell, A. P.; Frisch, M. J. J. Chem. Phys. 2007, 127, 074102
65. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007
66. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796
67. Aquilante, F.; Pedersen, T. B.; Sánchez de Merás, A.; Koch, H. J. Chem. Phys. 2006, 125, 174101
68. Reed, A. E; Weinhold, F. J. Chem. Phys. 1985, 83, 1736
69. Lehtola, S.; Manninen, P.; Hakala, M.; Hämäläinen, K. J. Chem. Phys. 2013, 138, 044109
70. Sanderson, C. Armadillo: An Open Source C++ Linear Algebra Library for Fast Prototyping and Computationally Intensive Experiments; Technical Report; NICTA: St. Lucia, QLD, Australia, 2010
71. OpenBLAS, an optimized BLAS library. http://xianyi.github.com/OpenBLAS.