Method of Car-Parrinello Molecular Dynamics Calculations with Conservation of Total Energy

Abstract

A method is presented to carry out molecular dynamics calculations with the optimized electron configuration at each time step and with the conservation of the total energy of the system of atoms. Although an example of calculations within the tight-binding approximation is presented, the method can also be used in ab initio calculations. A method to obtain each eigenstate of the one-electron hamiltonian by the use of the steepest-descent equation of motion is also presented. Moreover, a feature of the flow of the electron configuration in the configuration space which is governed by the steepest-descent equation of motion is discussed.