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

• Authors: N. Gonzalez Szwacki , J. Majewski
• Languages of publication: 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

31.15.E-; 36.40.-c

Discipline

• 31.15.E-: Density-functional theory
• 36.40.-c: Atomic and molecular clusters(see also 61.46.-w Nanoscale materials in condensed matter)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2011
• Volume: 120
• Issue: 5
• Pages: 964-966

Dates

published

2011-11

Contributors

author

N. Gonzalez Szwacki

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warszawa, Poland

author

J. Majewski

• 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

Identifiers

DOI

10.12693/APhysPolA.120.964