Kenichi Kinugawa

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Fundamental transport properties of liquid para-hydrogen (p-H(2)), i.e., diffusion coefficients, thermal conductivity, shear viscosity, and bulk viscosity, have been evaluated by means of the path integral centroid molecular dynamics (CMD) calculations. These transport properties have been obtained over the wide temperature range, 14-32 K. Calculated values(More)
An ab initio centroid molecular dynamics (CMD) method is developed by combining the CMD method with the ab initio molecular orbital method. The ab initio CMD method is applied to vibrational dynamics of diatomic molecules, H2 and HF. For the H2 molecule, the temperature dependence of the peak frequency of the vibrational spectral density is investigated.(More)
We apply the effective potential analytic continuation (EPAC) method to the calculation of real time quantum correlation functions involving operators nonlinear in the position operator q. For a harmonic system the EPAC method provides the exact correlation function at all temperature ranges, while the other quantum dynamics methods, the centroid molecular(More)
We apply the effective potential analytic continuation (EPAC) method to one-dimensional asymmetric potential systems to obtain the real time quantum correlation functions at various temperatures. Comparing the EPAC results with the exact results, we find that for an asymmetric anharmonic oscillator the EPAC results are in very good agreement with the exact(More)
J. Dawidowski,* F. J. Bermejo, M. L. Ristig, B. Fåk, C. Cabrillo, R. Fernández-Perea, K. Kinugawa, and J. Campo Consejo Nacional de Investigaciones Cientı́ficas y Técnicas, Centro Atómico Bariloche and Instituto Balseiro, Comisión Nacional de Energı́a Atómica, Universidad Nacional de Cuyo, (8400) Bariloche, Argentina Department of Electricity and(More)
The thermal equilibrium state of H+(5) is investigated by means of an ab initio path integral molecular dynamics (PIMD) method, in which degrees of freedom of both nuclei and electrons at finite temperature are quantized within the adiabatic approximation. The second-order Moller-Plesset force field has been employed for the present ab initio PIMD. At 5-200(More)
F. J. Bermejo, B. Fåk, S. M. Bennington, K. Kinugawa, J. Dawidowski, M. T. Fernández-Dı́az, C. Cabrillo, and R. Fernández-Perea Consejo Superior de Investigaciones Cientı́ficas, Serrano 123, E-28006 Madrid, Spain Department of Electricity and Electronics, University of the Basque Country, P.O. Box 644, Bilbao 48080, Spain ISIS Facility, Rutherford Appleton(More)
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