Analytical gradients for projection-based wavefunction-in-DFT embedding

Article, Preprint OPEN
Lee, Sebastian J. R.; Ding, Feizhi; Manby, Frederick R.; Miller III, Thomas F.;
(2019)
  • Publisher: American Institute of Physics
  • Related identifiers: doi: 10.1063/1.5109882
  • Subject: Physics - Chemical Physics
    arxiv: Condensed Matter::Materials Science | Physics::Atomic and Molecular Clusters | Physics::Chemical Physics

Projection-based embedding provides a simple, robust, and accurate approach for describing a small part of a chemical system at the level of a correlated wavefunction (WF) method, while the remainder of the system is described at the level of density functional theory (... View more
  • References (77)
    77 references, page 1 of 8

    1K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi, Chemical Physics Letters 313, 701 (1999).

    2V. Deev and M. A. Collins, The Journal of Chemical Physics 122, 154102 (2005).

    3M. A. Collins and V. A. Deev, Journal of Chemical Physics 125 (2006), 10.1063/1.2347710.

    4D. G. Fedorov and K. Kitaura, Journal of Physical Chemistry A 111, 6904 (2007).

    5P. Elliott, M. H. Cohen, A. Wasserman, and K. Burke, Journal of Chemical Theory and Computation 5, 827 (2009).

    6J. D. Goodpaster, N. Ananth, F. R. Manby, and T. F. Miller III, The Journal of Chemical Physics 133, 084103 (2010).

    7C. Huang and E. A. Carter, The Journal of Chemical Physics 135, 194104 (2011).

    8J. D. Goodpaster, T. a. Barnes, and T. F. Miller III, The Journal of Chemical Physics 134, 164108 (2011), arXiv:1102.4028.

    9F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, Journal of Chemical Theory and Computation 8, 2564 (2012).

    10J. D. Goodpaster, T. A. Barnes, F. R. Manby, and T. F. Miller III, The Journal of Chemical Physics 137, 224113 (2012), arXiv:1211.6052.

  • Related Research Results (1)
    Inferred by OpenAIRE
    software
    geomeTRIC software on GitHub
    72%
  • Metrics
Share - Bookmark