Accurate integration over atomic regions bounded by zero-flux surfaces

Journal of Computational Chemistry

Volumn 34, Issue 3, 2013, Pages 206-219

  Polestshuk, Pavel M ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ABSOLUTE ERROR; ATOMIC PROPERTIES; ATOMIC REGIONS; MOLECULAR PROPERTIES; PERFECT CONVERGENCE; SOURCE FUNCTIONS; SURFACE TRIANGULATION;

CHEMISTRY; COMPUTATIONAL CHEMISTRY;

ATOMS;

EID: 84872327905     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23121     Document Type: Article

References (47)

1. L. D. Landau, E. M. Lifshitz, Quantum Mechanics: Non-Relativistic Theory, 3rd ed., Vol. 3, Pergamon Press, 1977.
2. A. Messiah, Quantum Mechanics, Vol. 1, North-Holland, 1961, 504 pp.
3. G. Frenking, A. Krapp, J. Comput. Chem. 2007, 28, 15.
4. F. L. Hirshfeld, Theor. Chim. Acta (Berl.). 1977, 44, 129.
5. P. M. W. Gill, J. Chem. Phys. 1996, 100, 15421.
6. R. G. Parr, P. Ayers, R. F. Nalewajsky, J. Phys. Chem. A 2005, 109, 3957.
7. B. Rousseau, A. Peeters, V. C. Alsenoy, J. Mol. Struct. Theochem. 2001, 538, 235.
8. R. F. W. Bader, Phys. Rev. B 1994, 49, 13348.
9. R. F. W. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, 1990.
10. C. F. Matta, R. F. W. Bader, J. Phys. Chem. A 2006, 110, 6365.
11. F. W. Biegler-Konig, T. T. Nguyen-Dang, Y. Tal, R. F. W. Bader, A. J. Duke, J. Phys. B 1981, 14, 2739.
12. F. W. Biegler-Konig, R. F. W. Bader, T. H. Tang, J. Comput. Chem. 1982, 3, 317.
13. F. W. Biegler-Konig, J. Comput. Chem. 2000, 21, 1040.
14. F. W. Biegler-Konig, J. Schonbohm, D. Bayles, J. Comput. Chem. 2001, 22, 545.
15. F. W. Biegler-Konig, J. Schonbohm, J. Comput. Chem. 2002, 23, 1489.
16. P. L. A. Popelier, Mol. Phys. 1996, 87, 1169.
17. P. L. A. Popelier, Theor. Chem. Acc. 2001, 105, 1169.
18. P. L. A. Popelier, M. Rafat, J. Comput. Chem. 2007, 28, 2602.
19. J. Cioslowski, B. B. Stefanov, Mol. Phys. 1995, 84, 707.
20. B. B. Stefanov, J. Cioslowski, J. Comput. Chem. 1995, 16, 1394.
21. J. I. Rodríguez, A. M. Koster, P. W. Ayers, A. Santos-Valle, A. Vela, G. Merino, J. Comput. Chem. 2009, 30, 1082.
22. J. I. Rodríguez, R. F. W. Bader, P. W. Ayers, C. Michel, A. W. Gotz, C. Bo, Chem. Phys. Lett. 2009, 472, 149.
23. G. Henkelman, A. Arnaldsson, H. Jonsson, Comput. Mater. Sci. 2006, 36, 354.
24. E. Sanville, S. D. Kenny, R. Smith, G. Henkelman, J. Comput. Chem. 2007, 28, 899.
25. M. Yu, D. R. Trinkle, J. Chem. Phys. 2011, 134, 064111.
26. T. A. Keith, AIMAll (version 09.11.29); Gristmill Software, TK: Overland Park, KS, 2009, Available at: http://aim.tkgristmill.com.
27. T. A. Keith, Ph.D. Thesis: Molecules in Magnetic Fields, Vol. 4, 1993; pp. 176-213.
28. R. F. W. Bader, C. Gatti, Chem. Phys. Lett. 1998, 287, 233.
29. J. R. Dormand, P. J. Prince, Comput. Math. Appl. 1986, 12, 1007.
30. W. H. Press, S. A. Teukolsky, W. T. Vetterling, B. P. Flannery, Numerical Recipes: The Art of Scientific Computing, 3rd ed., New York: Cambridge University Press, 2007, 1235 pp. + xxi.
31. P. J. Davis, P. Rabinowitz, Methods of Numerical Integration, Academic Press, 1975.
32. V. I. Lebedev, Zh. Vychisl. Mat. Mat. Fiz. 1976, 16, 293.
33. V. I. Lebedev, D. N. Laikov, Dokl. Math. 1999, 59, 477.
34. M. Galassi, J. Davies, J. Theiler, B. Gough, G. Jungman, P. Alken, M. Booth, F. Rossi, GNU Scientific Library (GSL version 1.14); Network Theory Ltd: Englewood Cliffs, NJ, 2010, Available at: http://www.network- theory.co.uk/gsl/manual/.
35. R. T. Pack, W. B. Brown, J. Chem. Phys. 1966, 45, 556.
36. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, Jr., J. Comput. Chem. 1993, 14, 1347.
37. C. Møller, M. S. Plesset, Phys. Rev. 1934, 46, 618.
38. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
39. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
40. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
41. M. M. Kazhdan, M. Bolitho, H. Hoppe, Symposium on Geometry Processing, 2006; pp. 61-70.
42. CGAL, Computational Geometry Algorithms Library, Available at: http://www.cgal.org.
43. GEOMVIEW, Interactive 3D Viewing Program for Unix, Available at: http:// www.geomview.org.
44. F. W. Bader, D.-C. Fang, J. Chem. Theor. Comput. 2005, 1, 403.
45. A. Haaland, D. J. Shorokhov, N. V. Tverdova, Chem. Eur. J. 2004, 10, 4416.
46. T. Strenalyuk, A. Haaland, Chem. Eur. J. 2008, 14, 10223.
47. M. von Hopffgarten, G. Frenking, Chem. Eur. J. 2008, 14, 10227.