1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
f
Communication: Four-component density matrix renormalization group
Rent:
Rent this article for
Access full text Article
/content/aip/journal/jcp/140/4/10.1063/1.4862495
1.
1. J. Autschbach, J. Chem. Phys. 136, 150902 (2012).
http://dx.doi.org/10.1063/1.3702628
2.
2. K. G. Dyall and K. Fægri, Introduction to Relativistic Quantum Chemistry (Oxford University Press, Oxford, 2007).
3.
3. M. Reiher and A. Wolf, Relativistic Quantum Chemistry (Wiley-VCH, Weinheim, 2009).
4.
4. C. M. Marian, WIREs Comput. Mol. Sci. 2, 187 (2012).
http://dx.doi.org/10.1002/wcms.83
5.
5. D. Roca-Sanjuan, F. Aquilante, and R. Lindh, WIREs Comput. Mol. Sci. 2, 585 (2012).
http://dx.doi.org/10.1002/wcms.97
6.
6. P. Pyykkö, Chem. Rev. 88, 563 (1988).
http://dx.doi.org/10.1021/cr00085a006
7.
7. T. Fleig, Chem. Phys. 395, 2 (2012).
http://dx.doi.org/10.1016/j.chemphys.2011.06.032
8.
8. D. Ganyushin and F. Neese, J. Chem. Phys. 138, 104113 (2013).
http://dx.doi.org/10.1063/1.4793736
9.
9. I. Kim and Y. S. Lee, J. Chem. Phys. 139, 134115 (2013).
http://dx.doi.org/10.1063/1.4822426
10.
10. S. R. White, Phys. Rev. Lett. 69, 2863 (1992).
http://dx.doi.org/10.1103/PhysRevLett.69.2863
11.
11. Ö. Legeza, R. Noack, J. Sólyom, and L. Tincani, Computational Many-Particle Physics, Lecture Notes in Physics Vol. 739, edited by H. Fehske, R. Schneider, and A. Weibe (Springer, Berlin, 2008), pp. 653664.
12.
12. K. H. Marti and M. Reiher, Z. Phys. Chem. 224, 583 (2010).
http://dx.doi.org/10.1524/zpch.2010.6125
13.
13. G. K.-L. Chan and S. Sharma, Annu. Rev. Phys. Chem. 62, 465 (2011).
http://dx.doi.org/10.1146/annurev-physchem-032210-103338
14.
14. P. Tecmer, K. Boguslawski, Ö. Legeza, and M. Reiher, Phys. Chem. Chem. Phys. 16, 719 (2014).
http://dx.doi.org/10.1039/c3cp53975j
15.
15. G. Moritz, A. Wolf, and M. Reiher, J. Chem. Phys. 123, 184105 (2005).
http://dx.doi.org/10.1063/1.2104447
16.
16. T. Saue, Chem. Phys. Chem. 12, 3077 (2011).
http://dx.doi.org/10.1002/cphc.201100682
17.
17. T. Saue and H. J. A. Jensen, J. Chem. Phys. 111, 6211 (1999).
http://dx.doi.org/10.1063/1.479958
18.
18. J. Thyssen, Ph.D. thesis, University of Southern Denmark, 2001.
19.
19. Ö. Legeza, T. Rohwedder, R. Schneider, and S. Szalay, “Tensor product approximation (DMRG) and coupled cluster method in quantum chemistry,” preprint arXiv:1310.2736 (2013).
20.
20. Ö. Legeza, J. Röder, and B. A. Hess, Phys. Rev. B 67, 125114 (2003).
http://dx.doi.org/10.1103/PhysRevB.67.125114
21.
21. U. Schollwöck, Ann. Phys. 326, 96 (2011).
http://dx.doi.org/10.1016/j.aop.2010.09.012
22.
22. Ö. Legeza and J. Sólyom, Phys. Rev. B 70, 205118 (2004).
http://dx.doi.org/10.1103/PhysRevB.70.205118
23.
23. U. Schollwöck, Rev. Mod. Phys. 77, 259 (2005).
http://dx.doi.org/10.1103/RevModPhys.77.259
24.
24. G. Moritz and M. Reiher, J. Chem. Phys. 124, 034103 (2006).
http://dx.doi.org/10.1063/1.2139998
25.
25. Ö. Legeza and G. Fáth, Phys. Rev. B 53, 14349 (1996).
http://dx.doi.org/10.1103/PhysRevB.53.14349
26.
26. Ö. Legeza and J. Sólyom, Phys. Rev. B 68, 195116 (2003).
http://dx.doi.org/10.1103/PhysRevB.68.195116
27.
28.
28. G. Barcza, Ö. Legeza, K. H. Marti, and M. Reiher, Phys. Rev. A 83, 012508 (2011).
http://dx.doi.org/10.1103/PhysRevA.83.012508
29.
29. G. Moritz, B. Hess, and M. Reiher, J. Chem. Phys. 122, 024107 (2005).
http://dx.doi.org/10.1063/1.1824891
30.
30. G. Barcza, Ö. Legeza, M. R. Noack, and J. Sólyom, Phys. Rev. B 86, 075133 (2012).
http://dx.doi.org/10.1103/PhysRevB.86.075133
31.
31. L. Seijo, J. Chem. Phys. 102, 8078 (1995).
http://dx.doi.org/10.1063/1.469007
32.
32. E. van Lenthe, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 6505 (1996).
http://dx.doi.org/10.1063/1.472460
33.
33. Y.-K. Han, C. Bae, and Y. S. Lee, J. Chem. Phys. 110, 9353 (1999).
http://dx.doi.org/10.1063/1.478901
34.
34. A. V. Titov, N. S. Mosyagin, A. B. Alekseyev, and R. J. Buenker, Int. J. Quantum Chem. 81, 409 (2001).
http://dx.doi.org/10.1002/1097-461X(2001)81:6<409::AID-QUA1010>3.0.CO;2-0
35.
35. K. Fægri and L. Visscher, Theor. Chem. Acc. 105, 265 (2001).
http://dx.doi.org/10.1007/PL00012383
36.
36. M. Mayer, S. Krüger, and N. Rösch, J. Chem. Phys. 115, 4411 (2001).
http://dx.doi.org/10.1063/1.1390509
37.
37. Y. J. Choi, Y.-K. Han, and Y. S. Lee, J. Chem. Phys. 115, 3448 (2001).
http://dx.doi.org/10.1063/1.1389289
38.
38. M. Ilias, V. Kellö, L. Visscher, and B. Schimmelpfennig, J. Chem. Phys. 115, 9667 (2001).
http://dx.doi.org/10.1063/1.1413510
39.
39. Y. J. Choi and Y. S. Lee, J. Chem. Phys. 119, 2014 (2003).
http://dx.doi.org/10.1063/1.1584659
40.
40. T. Zeng, D. G. Fedorov, and M. Klobukowski, J. Chem. Phys. 132, 074102 (2010).
http://dx.doi.org/10.1063/1.3297887
41.
41.DIRAC12 (2012), see www.diracprogram.org for further information.
42.
42. K. G. Dyall, Theor. Chem. Acc. 108, 335 (2002);
http://dx.doi.org/10.1007/s00214-002-0388-0
42.K. G. Dyall, Theor. Chem. Acc. 109, 284 (2003), erratum;
http://dx.doi.org/10.1007/s00214-003-0433-7
42.K. G. Dyall, Theor. Chem. Acc. 115, 441 (2006), revision.
http://dx.doi.org/10.1007/s00214-006-0126-0
43.
43. K. G. Dyall, Theor. Chem. Acc. 131, 1217 (2012).
http://dx.doi.org/10.1007/s00214-012-1217-8
44.
44. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989).
http://dx.doi.org/10.1063/1.456153
45.
45. Ö. Legeza, QC-DMRG-BUDAPEST, 2000–2013, HAS Wigner Budapest.
46.
46.Option .MP2 NO in the wave function section of Dirac12.
47.
47. T. Fleig, J. Olsen, and L. Visscher, J. Chem. Phys. 119, 2963 (2003).
http://dx.doi.org/10.1063/1.1590636
48.
48. T. Fleig, H. J. Aa. Jensen, J. Olsen, and L. Visscher, J. Chem. Phys. 124, 104106 (2006).
http://dx.doi.org/10.1063/1.2176609
49.
49. S. Knecht, H. J. Aa. Jensen, and T. Fleig, J. Chem. Phys. 132, 014108 (2010).
http://dx.doi.org/10.1063/1.3276157
50.
50.MRCC, a string-based quantum chemical program suite written by M. Kállay. See also Ref. 51 as well as http://www.mrcc.hu/.
51.
51. M. Kállay and P. R. Surján, J. Chem. Phys. 115, 2945 (2001).
http://dx.doi.org/10.1063/1.1383290
52.
52. K. Boguslawski, P. Tecmer, Ö. Legeza, and M. Reiher, J. Phys. Chem. Lett. 3, 3129 (2012).
http://dx.doi.org/10.1021/jz301319v
53.
53. K. Boguslawski, P. Tecmer, G. Barcza, Ö. Legeza, and M. Reiher, J. Chem. Theory Comput. 9, 2959 (2013).
http://dx.doi.org/10.1021/ct400247p
54.
54. M. Kallay, H. Nataraj, B. Sahoo, B. Das, and L. Visscher, Phys. Rev. A 83, 030503(R) (2011).
http://dx.doi.org/10.1103/PhysRevA.83.030503
55.
55. B. Grundström and P. Valberg, Z. Phys. 108, 326 (1938).
http://dx.doi.org/10.1007/BF01374953
56.
56. Molecular Spectra and Molecular Structure Constants of Diatomic Molecules, edited by K. Huber and G. Herzberg (Van Nostrand, New York, 1979).
57.
57. R.-D. Urban, A. H. Bahnmaier, U. Magg, and H. Jones, Chem. Phys. Lett. 158, 443 (1989).
http://dx.doi.org/10.1016/0009-2614(89)87368-3
58.
58. M. Seth, P. Schwerdtfeger, and K. Fœgri, J. Chem. Phys. 111, 6422 (1999).
http://dx.doi.org/10.1063/1.480168
http://aip.metastore.ingenta.com/content/aip/journal/jcp/140/4/10.1063/1.4862495
Loading
/content/aip/journal/jcp/140/4/10.1063/1.4862495
Loading

Data & Media loading...

Loading

Article metrics loading...

/content/aip/journal/jcp/140/4/10.1063/1.4862495
2014-01-22
2014-12-28

Abstract

We present the first implementation of the relativistic quantum chemical two- and four-component density matrix renormalization group algorithm that includes a variational description of scalar-relativistic effects and spin–orbit coupling. Numerical results based on the four-component Dirac–Coulomb Hamiltonian are presented for the standard reference molecule for correlated relativistic benchmarks: thallium hydride.

Loading

Full text loading...

/deliver/fulltext/aip/journal/jcp/140/4/1.4862495.html;jsessionid=fly42ahbxby8.x-aip-live-06?itemId=/content/aip/journal/jcp/140/4/10.1063/1.4862495&mimeType=html&fmt=ahah&containerItemId=content/aip/journal/jcp
true
true
This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Communication: Four-component density matrix renormalization group
http://aip.metastore.ingenta.com/content/aip/journal/jcp/140/4/10.1063/1.4862495
10.1063/1.4862495
SEARCH_EXPAND_ITEM