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High-Precision Calculation of Hartree-Fock Energy of Crystals
 

Summary: High-Precision Calculation of Hartree-Fock
Energy of Crystals
M. J. GILLAN,1,2,3
D. ALFÈ,1,2,3,4
S. DE GIRONCOLI,5
F. R. MANBY6
1
Materials Simulation Laboratory, UCL, Gower Street, London WC1E 6BT, United Kingdom
2
London Centre for Nanotechnology, UCL, Gordon Street, London WC1H 0AH, United Kingdom
3
Department of Physics and Astronomy, UCL, Gower Street, London WC1E 6BT, United Kingdom
4
Department of Earth Sciences, UCL, Gower Street, London WC1E 6BT, United Kingdom
5
INFM-DEMOCRITOS and SISSA, via Beirut 2, 34014 Trieste, Italy
6
School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
Received 24 January 2008; Accepted 16 April 2008
DOI 10.1002/jcc.21033

  

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

 

Collections: Physics; Geosciences