| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2013: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2012: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2011: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Outline of Final Research Achievements |
A novel quantum simulation method for hydrogen bonded molecular systems has been developed. This method is based on the variational path integral method. In the present study, molecular dynamics and hybrid Monte Carlo methods have been developed for sampling on the variational path integrals. Also, analytical expressions for various quantities associated with the variational path integrals have analytically been obtained for harmonic oscillators. Our novel simulation methods have successfully been applied to hydrogen molecule clusters and a water molecule. It is demonstrated that our method is a promising quantum simulation method for hydrogen bonded molecular systems.
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