نتایج جستجو برای: ab initio calculations
تعداد نتایج: 147665 فیلتر نتایج به سال:
Journal:
:The Journal of chemical physics
2004
L Vocadlo
D Alfè
G D Price
M J Gillan
Ab initio calculations of the melting properties of copper in the pressure range 0-100 GPa are reported. The ab initio total energies and ionic forces of systems representing solid and liquid copper are calculated using the projector augmented wave implementation of density functional theory with the generalized gradient approximation for exchange-correlation energy. An initial approximation to...
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:PMC Physics B
2008
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:Journal of Physics: Conference Series
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:Open Journal of Modelling and Simulation
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