The tensor hypercontracted parametric reduced density matrix algorithm: Coupled-cluster accuracy with O(r4) scaling

Journal of Chemical Physics

Volumn 139, Issue 5, 2013, Pages

  Shenvi, Neil ^a   Van Aggelen, Helen ^a,b   Yang, Yang ^a   Yang, Weitao ^a   Schwerdtfeger, Christine ^c   Mazziotti, David ^d  

^a DUKE UNIVERSITY   (United States)

^b GHENT UNIVERSITY   (Belgium)

^c UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^d UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AUXILIARY FUNCTIONS; COUPLED CLUSTERS; ELECTRON REPULSION INTEGRALS; EXCITATION AMPLITUDES; HYDROGEN CHAINS; HYPER-CONTRACTED; REDUCED-DENSITY MATRIX; SINGLE-PARTICLE;

APPROXIMATION ALGORITHMS; PARAMETER ESTIMATION; QUANTUM THEORY;

TENSORS;

EID: 84903363785     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4817184     Document Type: Article

References (41)

1. I. N. Levine, Quantum Chemistry (Prentice Hall, Upper Saddle River, 2000).
2. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Dover, Mineola, 1996).
3. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981). 10.1146/annurev.pc.32.100181.002043
4. M. Head-Gordon, J. Phys. Chem. 100, 13213 (1996). 10.1021/jp953665+
5. R. J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007). 10.1103/RevModPhys.79.291
6. R. Shepard, J. Phys. Chem. A 109, 11629 (2005). 10.1021/jp0543431
7. R. Shepard, J. Phys. Chem. A 110, 8880 (2006). 10.1021/jp060336g
8. R. Shepard and M. Minkoff, Int. J. Quantum Chem. 106, 3190 (2006). 10.1002/qua.21140
9. R. Shepard, M. Minkoff, and S. R. Brozell, Int. J. Quantum Chem. 107, 3203 (2007). 10.1002/qua.21503
10. R. J. Bartlett, J. Phys. Chem. 93, 1697 (1989). 10.1021/j100342a008
11. L. Greenman and D. A. Mazziotti, J. Chem. Phys. 133, 164110 (2010). 10.1063/1.3501250
12. D. A. Mazziotti, Phys. Rev. Lett. 106, 083001 (2011). 10.1103/PhysRevLett.106.083001
13. J. W. Snyder Jr. and D. A. Mazziotti, J. Chem. Phys. 135, 024107 (2011). 10.1063/1.3606466
14. D. A. Mazziotti, Chem. Rev. 112, 244 (2012). 10.1021/cr2000493
15. P.-A. Malmqvist and B. O. Roos, Chem. Phys. Lett. 155, 189 (1989). 10.1016/0009-2614(89)85347-3
16. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
17. A. J. Cohen, P. Mori-Sánchez, and W. Yang, Chem. Rev. 112, 289 (2012). 10.1021/cr200107z
18. O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. 213, 514 (1993). 10.1016/0009-2614(93)89151-7
19. K. Eichokorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett. 264, 573 (1997). 10.1016/S0009-2614(96)01343-7
20. R. A. Kendall and H. A. Früchtl, Theor. Chem. Acc. 97, 158 (1997). 10.1007/s002140050249
21. F. Weingend and M. Haser, Theor. Chem. Acc. 97, 331 (1997). 10.1007/s002140050269
22. T. J. Martinez and E. A. Carter, J. Chem. Phys. 98, 7081 (1993). 10.1063/1.464751
23. T. J. Martinez and E. A. Carter, J. Chem. Phys. 100, 3631 (1994). 10.1063/1.466350
24. T. J. Martinez and E. A. Carter, J. Chem. Phys. 102, 7564 (1995). 10.1063/1.469088
25. E. G. Hohenstein, R. M. Parrish, and T. J. Martinez, J. Chem. Phys. 137, 044103 (2012). 10.1063/1.4732310
26. E. G. Hohenstein, R. M. Parrish, C. D. Sherrill, and T. J. Martinez, J. Chem. Phys. 137, 221101 (2012). 10.1063/1.4768241
27. E. G. Hohenstein, S. I. L. Kokkila, R. M. Parrish, and T. J. Martinez, J. Chem. Phys. 138, 124111 (2013). 10.1063/1.4795514
28. C. Kollmar, J. Chem. Phys. 125, 084108 (2006). 10.1063/1.2336210
29. D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008). 10.1103/PhysRevLett.101.253002
30. D. A. Mazziotti, Phys. Rev. A 81, 062515 (2010). 10.1103/PhysRevA.81. 062515
31. C. A. Schwerdtfeger and D. A. Mazziotti, J. Chem. Phys. 137, 244103 (2012). 10.1063/1.4770278
32. C. A. Schwerdtfeger, A. E. DePrince III, and D. A. Mazziotti, J. Chem. Phys. 134, 174102 (2011). 10.1063/1.3585568
33. C. A. Schwerdtfeger, and D. A. Mazziotti, J. Phys. Chem. A 115, 12011 (2011). 10.1021/jp2057805
34. A. Sand, C. A. Schwerdtfeger, and D. A. Mazziotti, J. Chem. Phys. 136, 034112 (2012). 10.1063/1.3675683
35. A. J. S. Valentine and D. A. Mazziotti, " Theoretical Prediction of the Structures and Energies of Olympicene and its Isomers.," J. Phys. Chem. A (in press).
36. A. M. Sand and D. A. Mazziotti, J. Chem. Phys. 138, 244102 (2013). 10.1063/1.4811202
37. H. J. Monkhorst, Int. J. Quantum Chem. 12, 421 (1977). 10.1002/qua.560120850
38. R. M. Parrish, E. G. Hohenstein, T. J. Martinez, and C. D. Sherrill, J. Chem. Phys. 137, 224106 (2012). 10.1063/1.4768233
39. R. M. Parrish, E. G. Hohenstein, N. F. Schunck, C. D. Sherrill, and T. J. Martinez, e-print arXiv:1301.5064 [nucl-th].
40. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T. L. Windus, J. Chem. Inf. Model. 47 (3), 1045 (2007). 10.1021/ci600510j
41. D. H. Ess, E. R. Johnson, X. Hu, and W. Yang, J. Phys. Chem. A 115 (1), 76 (2011). 10.1021/jp109280y