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INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 18 (2006) L435L440 doi:10.1088/0953-8984/18/35/L01
 

Summary: INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER
J. Phys.: Condens. Matter 18 (2006) L435­L440 doi:10.1088/0953-8984/18/35/L01
LETTER TO THE EDITOR
The energetics of oxide surfaces by quantum
Monte Carlo
D Alf`e1,2,3
and M J Gillan2,3
1 Department of Earth Sciences, University College London, Gower Street,
London WC1E 6BT, UK
2 Department of Physics and Astronomy, University College London, Gower Street,
London WC1E 6BT, UK
3 London Centre for Nanotechnology, University College London, Gower Street,
London WC1E 6BT, UK
Received 13 July 2006
Published 14 August 2006
Online at stacks.iop.org/JPhysCM/18/L435
Abstract
Density functional theory (DFT) is widely used in surface science, but for
some properties the predictions depend strongly on the approximation used
for exchange­correlation energy. We note recent suggestions that the widely

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences