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Showing 1 to 1 of 1 for “"quantum Diffusion Monte Carlo"”.
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Towards routine modelling of condensed phases with the accuracy of quantum Diffusion Monte Carlo
… surface (PES), and (ii) a fully anharmonic, quantum statistical treatment of ionic motion. Despite recent advancements addressing these challenges, routine and economically viable modelling of molecular crystals with quantitative agreement to experiments remains elusive. This thesis …