DOI: 10.1063/1.1372182. <i>Ab initio</i> molecular dynamics: Propagating the density matrix with Gaussian orbitals

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals

10.1063/1.1372182

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We propose and implement an alternative approach to the original Car–Parrinello method where the density matrix elements (instead of the molecular orbitals) are propagated together with the nuclear degrees of freedom. Our new approach has the advantage of leading to an O(N) computational scheme in the large system limit. Our implementation is based on atom-centered Gaussian orbitals, which are especially suited to deal effectively with general molecular systems. The methodology is illustrated by applications to the three-body dissociation of triazine and to the dynamics of a cluster of a chloride ion with 25 water molecules.

Bibliography

Schlegel, H. B., Millam, J. M., Iyengar, S. S., Voth, G. A., Daniels, A. D., Scuseria, G. E., & Frisch, M. J. (2001). Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. The Journal of Chemical Physics, 114(22), 9758â9763.

Authors 7

H. Bernhard Schlegel (first)
John M. Millam (additional)
Srinivasan S. Iyengar (additional)
Gregory A. Voth (additional)
Andrew D. Daniels (additional)
Gustavo E. Scuseria (additional)
Michael J. Frisch (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 3:25 p.m.)
Indexed	40 minutes ago (Aug. 29, 2025, 3:46 p.m.)
Issued	24 years, 2 months ago (June 8, 2001)
Published	24 years, 2 months ago (June 8, 2001)
Published Print	24 years, 2 months ago (June 8, 2001)

Funders 0

None

BibTeX

@article{Schlegel_2001, title={Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals}, volume={114}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1372182}, DOI={10.1063/1.1372182}, number={22}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Schlegel, H. Bernhard and Millam, John M. and Iyengar, Srinivasan S. and Voth, Gregory A. and Daniels, Andrew D. and Scuseria, Gustavo E. and Frisch, Michael J.}, year={2001}, month=jun, pages={9758–9763} }

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      "date-parts": [
        [
          2001,
          6,
          8
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1372182",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2001,
        6,
        8
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2001,
        6,
        8
      ]
    ]
  }
}