Development of new ab initio schemes for multicomponent systems

Ab initio multi component molecular orbital (MC_MO) method

We have extended the concept of molecular orbital to the motion of proton or positron.

Ab initio path integral simulation (PI) method

We have achieved full quantum treatment of molecular systems by using ab initio method and path integral technique for electron and nuclei, respectively.

Ab initio multi component quantum Monte Carlo (MC_QMC) method

We have also extended quantum Monte Carlo (QMC) method, one of the most accurate ab initio method, to the multicomponent systems.




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