| Project/Area Number |
16350013
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Nara Women's University |
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Principal Investigator |
KINUGAWA Kenichi Nara Women's University, Faculty of Science, Associate professor, 理学部, 助教授 (50254446)
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| Project Period (FY) |
2004 – 2005
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| Project Status |
Completed (Fiscal Year 2005)
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| Budget Amount *help |
¥15,300,000 (Direct Cost: ¥15,300,000)
Fiscal Year 2005: ¥5,800,000 (Direct Cost: ¥5,800,000)
Fiscal Year 2004: ¥9,500,000 (Direct Cost: ¥9,500,000)
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| Keywords | path integral / centroid molecular dynamics / liquid hydrogen / quantum dynamics / 非対角密度行列 / 分子動力学 / 運動量分布 / 動的構造因子 / セントロイド / 液体ヘリウム |
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| Research Abstract |
In the present study we have investigated the problem of quantum dynamics in solvated electron and quantum liquids, involving the problem of theoretical methods and the physico-chemical properties of solvent quantum liquids.
At first we have studied some theoretical problems which arise in applications our new method called "effective potential analytic continuation (EPAC)" to the evaluation of real time correlation functions of nonlinear operators. As for an anharmonic system with which the tunneling dynamics of solvated electron is considered to be concerned, the time correlation function has been evaluated by means of the EPAC method to be compared with the exact solution. As a result, we have found that the EPAC method provides an accurate time correlation function over the whole temperature range. For an asymmetric anharmonic system which is considered as a typical model of a mixed system of quantum liquid and a solvated electron, the EPAC method yields the time correlation function which coincides well with the exact solution. Thus we have succeeded in the investigation of the quantum dynamics of a model system of solvated electron and quantum liquid.
On the other hand, we have made a review of our centroid molecular dynamics (CMD) studies concerning with the static and dynamic properties, collective excitation and its density dependence, transport properties of liquid hydrogen as well as the the phonon properties of crystalline hydrogen. In addition, the EPAC method and our extension of the CMD method to the Bose-Fermi statistics have also been summarized in the review.
As for the solvent quantum liquid, we have analyzed the transport and dynamical properties of liquid hydrogen over wide range of temperature to reveal the quantum effect on the deviation from the principle of corresponding states.
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