Development of highly accurate Multi-Component Molecular Theory and its application

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We have developed highly accurate Multi-Component Molecular Theory, such as multi-component quantum Monte Carlo and ab initio path integral molecular dynamics. Multi-component quantum Monte Carlo has been applied to some positronic compounds, and obtained the lowest variational energies. Ab initio path integral molecular dynamics simulation of M+(H3O2-) (M=Li, Na, and K) has been carried out to analyze how the structure and dynamics of low-barrier hydrogen-bonded Zundel anion, H3O2-, can be affected by the counter alkali metal cation, M+. Our simulation predicts that the quantum proton transfer in Zundel anion can be strongly coupled to the motion of counter cation located nearby.