Calculation of Magnetization by Path Integral Method I

Hidemi Nagao Department of Optical Materials, Osaka National Research Institute, Ikeda, Osaka, 563, Japan

Hiroyuki Kawabe Secretarial Department, Kinjo College, Matto, 924, Japan

Takashi Kawakami Department of Chemistry, Faculty of Science, Osaka University, Toyonaka, Osaka, 560, Japan

Mitsutaka Okumura Department of Optical Materials, Osaka National Research Institute, Ikeda, Osaka, 563, Japan

Wasuke Mori Department of Chemistry, Faculty of Science, Osaka University, Toyonaka, Osaka, 560, Japan

Kiyoshi Nishikawa Department of Chemistry, Faculty of Science, Kanazawa University, Kakuma Town, Kanazawa, 920, Japan

Kizashi Yamaguchi Department of Chemistry, Faculty of Science, Osaka University, Toyonaka, Osaka, 560, Japan

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Abstract

The path integral method is formulated by means of the extended Thouless parametrization. The ab initio Hamiltonian and the Zeeman Hamiltonian are used in our model systems. Numerical calculation of physical properties of molecules is performed in terms of the Monte Carlo method. The dependence of the magnetization of a hydrogen molecule on the division for the partition function, the temperature and the external magnetic field is discussed.

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Calculation of Magnetization by Path Integral Method I

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