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QMC applied to two-component molecular systems

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Two-component treatment of molecular systems is developed by making extensions on the ab-initio QMC code, CASINO , explicitly dealing with proton or positron. It is straightforward to get successful results obtained for LiH;e+ and HCN ;e+. For proton dynamics, however, more careful extensions are required to remove the contributions due to translational and rotational motions of the centre of mass.

This talk is part of the Theory of Condensed Matter series.

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