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2011 | 120 | 5 | 964-966
Article title

Quantum Monte Carlo vs. Density Functional Methods for the Prediction of Relative Energies of Small Si-C Clusters

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EN
Abstracts
EN
In the present paper, we assess the accuracy of popular and widely used approaches based on density functional theory by relating them to the most accurate at present quantum Monte Carlo calculations. As the test case, we consider the relative stability of small Si_{n}C_{m} isomers. We find out that none of the studied DFT approaches employing local, semilocal, or even hybrid functionals are able to predict correctly the relative stability of the isomers.
Keywords
EN
Publisher

Year
Volume
120
Issue
5
Pages
964-966
Physical description
Dates
published
2011-11
Contributors
  • Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warszawa, Poland
author
  • Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warszawa, Poland
References
  • 1. M. Bertolus, F. Finocchi, P. Millie, J. Chem. Phys. 120, 10853 (2004)
  • 2. J. Hou, B. Song, J. Chem. Phys. 128, 154304 (2008)
  • 3. Y.-Z. Lan, Y.-L. Feng, J. Chem. Phys. 131, 054509 (2009)
  • 4. C.R. Hsing, C.M. Wei, N.D. Drummond, R.J. Needs, Phys. Rev. B 79, (2009)
  • 5. M.W. Schmidt, M. Duncalf, A. Gaenko, M. Gordon, GAMESS-US, Version: 1 OCT 2010 (R1), http://www.msg.chem.iastate.edu/gamess/
  • 6. L.K. Wagner, M. Bajdich, L. Mitas, QWalk, Version: 0.95.0, http://www.qwalk.org/
  • 7. For silicon we use 'LANL08d' from the basis set repository https://bse.pnl.gov/; for carbon we use a basis set from the examples supplied with the package
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv120n542kz
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