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QMC applied to two-component molecular systems

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If you have a question about this talk, please contact Richard Needs.

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.

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