Implementation of empirical dispersion corrections to density functional theory for periodic systems

Journal of Computational Chemistry

Volumn 33, Issue 25, 2012, Pages 2023-2031

  Reckien, Werner ^a   Janetzko, Florian ^b   Peintinger, Michael F ^a   Bredow, Thomas ^a  

^a UNIVERSITY OF BONN   (Germany)

^b FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

density functional theory; dispersion interaction; solids; surfaces

Indexed keywords

ADSORBATE SYSTEMS; BULK PROPERTIES; COORDINATION NUMBER; DISPERSION CORRECTION; DISPERSION ENERGIES; DISPERSION INTERACTION; EMPIRICAL PARAMETERS; FUNCTIONALS; IN-SHELL; INTERLAYER DISTANCE; IONIC OXIDES; METAL OXIDES; MOLECULAR STANDARDS; PAIR POTENTIAL; PERTURBATION THEORY; PLANE WAVE; PROGRAM PACKAGES; REFERENCE COMPOUNDS; REFERENCE SET; SMALL MOLECULES; SOLID-STATE SYSTEM;

ATOMS; BENZENE; DISPERSION (WAVES); GRAPHITE; MOLECULAR CRYSTALS; SOFTWARE PACKAGES; SOLIDS; SURFACES;

DENSITY FUNCTIONAL THEORY;

BENZENE; FORMAMIDE; FORMAMIDE DERIVATIVE; HEAVY METAL; OXIDE; UREA;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

BENZENE; FORMAMIDES; METALS, HEAVY; OXIDES; QUANTUM THEORY; UREA;

EID: 84865413896     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23037     Document Type: Article

References (45)

1. R. Dronskowski, Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others; Wiley-VCH: Weinheim, 2005.
2. J. Kohanoff, Electronic Structure Calculations for Solids and Molecules Theory and Computational Models; Cambridge University Press: Cambridge, UK, 2006.
3. Y. Zhao, N. E. Schultz, D. G. Truhlar, J. Chem. Theor. Comp. 2006, 2, 364.
4. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, B. I. Lundqvist, Phys. Rev. Lett. 2004, 92, 246401.
5. T. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard, D. C. Langreth, Phys. Rev. B 2007, 76, 125112.
6. O. A. Vydrov, T. V. Voorhis, J. Chem. Phys. 2010, 133, 244103.
7. J. Harl, G. Kresse, Phys. Rev. B 2008, 77, 045136.
8. M. Rohlfing, T. Bredow, Phys. Rev. Lett. 2008, 101, 266106.
9. F. Ortmann, F. Bechstedt, W. G. Schmidt, Phys. Rev. B 2006, 73, 205101.
10. A. Tkatchenko, L. Romaner, O. T. Hofman, E. Zojer, C. Ambrosch-Draxl, M. Scheffler, MRS Bull. 2010, 35, 435.
11. S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 2010, 132, 154104.
12. S. Grimme, J. Comput. Chem. 2004, 25, 1463.
13. S. Grimme, J. Comput. Chem. 2006, 27, 1787.
14. S. Grimme, S. Ehrlich, L. Goerigk, J. Comput. Chem. 2011, 32, 1456.
15. S. Ehrlich, J. Möllmann, W. Reckien, T. Bredow, S. Grimme, Chem. Phys. Chem. 2011, 12, 3414.
16. S. Tosoni, J. Sauer, Phys. Chem. Chem. Phys. 2010, 12, 14330.
17. S. Tosoni, A. D. Boese, J. Sauer, J. Phys. Chem. C 2011, 115, 24871.
18. T. Kerber, M. Sierka, J. Sauer, J. Comput. Chem. 2008, 29, 2088.
19. T. Bucko, J. Hafner, S. Lebegue, J. G. Angyan, J. Phys. Chem. A 2010, 114, 11814.
20. G. M. Psofogiannakis, G. E. Froudakis, J. Phys. Chem. C 2009, 113, 14908.
21. J. C. Conesa, J. Phys. Chem. C 2010, 114, 22718.
22. K. Tonigold, A. Gross, J. Chem. Phys. 2010, 132, 224701.
23. C. M. Zicovich-Wilson, B. Kirtman, B. Civalleri, A. Ramirez-Solis, Phys. Chem. Chem. Phys. 2010, 12, 3289.
24. M.-T. Nguyen, C. A Pignedoli, D. Passerone, Phys. Chem. Chem. Phys. 2011, 13, 154.
25. J. P. P. Ramalho, F. Illas, Chem. Phys. Lett. 2011, 501, 379.
26. B. Civalleri, L. Maschio, P. Ugliengo, C. M. Zicovich-Wilson, Phys. Chem. Chem. Phys. 2010, 12, 6382.
27. P. A. Garrain, D. Costa, P. Marcus, J. Phys. Chem. C 2011, 115, 719.
28. G. Kresse, J. Furthmüller, Comp. Mater. Sci. 1996, 6, 15.
29. W. Reckien, B. Kirchner, F. Janetzko, T. Bredow, J. Phys. Chem. C 2009, 113, 10541.
30. G. Kresse, J. Hafner, Phys. Rev. B 1993, 47, 558.
31. G. Kresse, J. Hafner, Phys. Rev. B 1994, 49, 14251.
32. G. Kresse, J. Furtmüller, Phys. Rev. B 1996, 54, 11169.
33. G. Kresse, D. Joubert, Phys. Rev. B 1999, 59, 1758.
34. W. Reckien, T. Bredow, Chem. Phys. Lett. 2011, 508, 54.
35. NIST Chemistry WebBook, http://webbook.nist.gov, 2009, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899.
36. D. R. Lide, CRC Handbook of Chemistry and Physics, 81st ed.; CRC Press: Boca Raton, FL, 2000.
37. G. A. Jeffrey, J. R. Ruble, R. K. McMullan, J. A. Pople, Proc. R. Soc. Lond. A 1987, 414, 47.
38. S. Swaminathan, B. M. Craven, R. K. McMullan, Angew. Chem. 1984, B40, 300.
39. J. Ladell, B. Post, Acta Cryst. 1954, 7, 559.
40. B. H. Torrie, C. O. Donovan, B. M. Powell, Mol. Phys. 1994, 82, 643.
41. K. Toyoda, I. Hamada, S. Yanagisawa, Y. Morikawa, J. Nanosci. Nanotechnol. 2011, 11, 2836.
42. R. Caputo, B. P. Prascher, V. Staemmler, P. S. Bagus, C. Wöll, J. Phys. Chem. A 2007, 111, 12778.
43. A. Bilic, J. R. Reimer, N. S. Hush, R. C. Hoft, M. J. Ford, J. Chem. Theor. Comp. 2006, 2, 1093.
44. T. J. Rockey, M. Yang, H. L. Dai, J. Phys. Chem. B 2006, 110, 19973.
45. G. Vidali, G. Ihm, H.-Y. Kim, M. W. Cole, Surf. Sci. Rep. 1991, 12, 135.