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Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry
 

Summary: Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum
Monte Carlo and quantum chemistry
S. J. Binnie,1,2,3
S. J. Nolan,4
N. D. Drummond,5
D. Alfè,1,2,3,6
N. L. Allan,4
F. R. Manby,4
and M. J. Gillan1,2,3
1
Thomas Young Centre, UCL, London WC1E 6BT, United Kingdom
2
Department of Physics and Astronomy, UCL, London WC1E 6BT, United Kingdom
3London Centre for Nanotechnology, UCL, London WC1H 0AH, United Kingdom
4Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
5Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom
6Department of Earth Sciences, UCL, London WC1E 6BT, United Kingdom
Received 22 July 2010; revised manuscript received 21 September 2010; published 19 October 2010
We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can
be computed by the complementary techniques of quantum Monte Carlo QMC and wave-function-based

  

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

 

Collections: Physics; Geosciences