| The idea of this ambitious project is to calculate the free energy of materials as accurately as possible with the help of quantum Monte Carlo calculations. Our first application in this area is to the melting of silicon. The scheme consists of two steps: in the first we calculate the free energy using density functional theory, in a similar way to the original work of Sugino and Car. We have confirmed their findings about the thermodynamical properties of Si, in particular the 20% error in the melting temperature. The second step is the calculation of the DFT-LDA ---> QMC free energy difference. We expect this to greatly improve the result for the melting temperature, which is very sensitive to the exact total energies. This type of study may ultimately be useful in more accurate studies of conditions in the Earth's core. |
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