JCP Nameplate
  • Volume/Page
  • Keyword
  • DOI
  • Citation
  • Advanced
   
 
 
 

You Tube Flickr Twitter UniPHY Group iResearch App Facebook

Journal of Chemical Physics / Volume 131 / Issue 4 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 131, 044108 (2009); http://dx.doi.org/10.1063/1.3185673 (9 pages)

Can short-range hybrids describe long-range-dependent properties?

Thomas M. Henderson1, Artur F. Izmaylov2, Giovanni Scalmani3, and Gustavo E. Scuseria1

1Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005-1892, USA
2Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA
3Gaussian, Inc., 340 Quinnipac Street, Building 40, Wallingford, Connecticut 06492, USA

View MapView Map

(Received 14 May 2009; accepted 4 July 2009; published online 23 July 2009)

Long-range-corrected hybrids, which incorporate all of the long-range exact exchange interaction, improve performance for a host of molecular properties. The long-range portion of exact exchange is both computationally and formally problematic in solids, and screened hybrids therefore eliminate it. While screened hybrids give similar results to their parent global hybrids for many molecular properties, one may worry that they perform poorly for those properties that are improved by the long-range-correction procedure. In this paper, we show that at least for the Heyd–Scuseria–Ernzerhof (HSE) screened hybrid, this is not the case; for many properties improved by long-range-correction, screened hybrids and global hybrids deliver essentially the same results. We suggest that this is because screened hybrids and global hybrids have fundamentally the same many-electron self-interaction error. We also introduce some small revisions to our computational implementation of the HSE screened hybrid, and we recommend these revisions for future applications of HSE.

© 2009 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. THE HSE SCREENED HYBRID FUNCTIONAL
  3. MANY-ELECTRON SELF-INTERACTION ERROR
  4. RESULTS
    1. Rydberg excitations
    2. Polarizabilities of H2 chains
    3. Raman activities
    4. Vibrational spectra of a periodic water chain
  5. GLOBAL HYBRIDS
  6. CONCLUSIONS

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

density functional theory, electronic structure, HF calculations

PACS

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

  • 71.15.Ap

    Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3185673

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).

    J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), 78, 1396(E) (1997).

    J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003).

    A. D. Becke, J. Chem. Phys. 98, 1372 (1993)JCPSA6000098000002001372000001.

    A. D. Becke, J. Chem. Phys. 98, 5648 (1993)JCPSA6000098000007005648000001.

    M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999)JCPSA6000110000011005029000001.

    C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999)JCPSA6000110000013006158000001.

    J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)JCPSA6000118000018008207000001.

    J. Heyd and G. E. Scuseria, J. Chem. Phys. 120, 7274 (2004)JCPSA6000120000016007274000001.

    J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004)JCPSA6000121000003001187000001.

    J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006)JCPSA6000124000021219906000001.

    A. F. Izmaylov, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 125, 104103 (2006)JCPSA6000125000010104103000001.

    H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001)JCPSA6000115000008003540000001.

    J.-W. Song, S. Tokura, T. Sato, M. A. Watson. and K. Hirao, J. Chem. Phys. 127, 154109 (2007)JCPSA6000127000015154109000001.

    O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 125, 234109 (2006)JCPSA6000125000023234109000001.

    Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004)JCPSA6000120000018008425000001.

    M. Kamiya, H. Sekino, T. Tsuneda, and K. Hirao, J. Chem. Phys. 122, 234111 (2005)JCPSA6000122000023234111000001.

    T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, J. Chem. Phys. 127, 221103 (2007)JCPSA6000127000022221103000001.

    A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuserua, J. Chem. Phys. 125, 194112 (2006)JCPSA6000125000019194112000001.

    P. Mori-Sánchez and A. J. Cohen, J. Chem. Phys. 125, 201102 (2006)JCPSA6000125000020201102000001.

    P. Mori-Sánchez, A. J. Cohen, and W. Yang, Phys. Rev. Lett. 100, 146401 (2008).

    M. Ernzerhof and J. P. Perdew, J. Chem. Phys. 109, 3313 (1998)JCPSA6000109000009003313000001.

    J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett. 49, 1691 (1982).

    O. A. Vydrov, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 126, 154109 (2007)JCPSA6000126000015154109000001.

    Y. Zhang and W. Yang, J. Chem. Phys. 109, 2604 (1998)JCPSA6000109000007002604000001.

    T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)JCPSA6000090000002001007000001.

    D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)JCPSA6000100000004002975000001.

    D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)JCPSA6000098000002001358000001.

    R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980)JCPSA6000072000001000650000001.

    M. D. Halls and H. B. Schlegel, J. Chem. Phys. 111, 8819 (1999)JCPSA6000111000019008819000001.

    A. F. Izmaylov and G. E. Scuseria, J. Chem. Phys. 127, 144106 (2007)JCPSA6000127000014144106000001.

    A. F. Izmaylov and G. E. Scuseria, Phys. Rev. B 77, 165131 (2008).

    A. F. Izmaylov, E. N. Brothers, and G. E. Scuseria, J. Chem. Phys. 125, 224105 (2006)JCPSA6000125000022224105000001.

    J. -W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao, J. Chem. Phys. 126, 154105 (2007)JCPSA6000126000015154105000001.

    A. D. Boese and J. M. L. Martin, J. Chem. Phys. 121, 3405 (2004)JCPSA6000121000008003405000001.

    L. J. Schaad and W. V. Hicks, J. Chem. Phys. 53, 851 (1970)JCPSA6000053000002000851000001.

    J. Xie, B. Poirier, and G. I. Gellene, J. Chem. Phys. 122, 184310 (2005)JCPSA6000122000018184310000001.

    A. Wüest and F. Merkt, J. Chem. Phys. 120, 638 (2004)JCPSA6000120000002000638000001.


For access to citing articles, you need to log in.


Figures (5) Tables (6)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)


Close

Google Calendar

ADVERTISEMENT

Your Recent History Recent History Help

Recently Viewed

  1. Can short-range hybrids describe long-range-dependent properties?
  2. Charge-transfer character of excitons in poly[2,7-(9,9-di-n-octylfluorene)(1−x)-co-4,7-(2,1,3-benzothiadiazole)(x)]
  3. Electronic structure of aromatic amino acids studied by soft x-ray spectroscopy
  4. Nearly symmetrical proteins: Folding pathways and transition states
  5. On the anisotropy of lattice polymers
Go to AIP Home
Copyright © American Institute of Physics
close