Study on thermal energy transfer in a non-equilibrium state at the quantum scale

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In the present study the quantum molecular dynamics method was developed and applied to an energy transfer problem to an electron during a particle collision process in order to elucidate how the energy of the particle collision transfers to the emitted electrons and to develop the applicable simulation method for such non-equilibrium phenomena at the quantum scale. The wave function of the observed electrons was solved by the time dependent Schrodinger equations and the motions of classical particles were solved by the Newtons equations numerically.The effects of the collision energy on the time history of the energy transfer to electrons were investigated by the non-adiabatic quantum molecular dynamics method when a particle was collided with another particle or a surface so as to elucidate the predominant factor of the energy transfer to the electrons.