Density Functional Theory without the Born-Oppenheimer Approximation. II. Green Function Techniques

摘要

We have proposed a numerical scheme for the non-Born-Oppenheimer density functional calculation based upon the Green function techniques within the GW approximation for evaluating molecular properties in the full quantum mechanical treatment. We numerically calculate the physical properties of individual motion in the hydrogen molecule and the muon molecule by means of this method and discuss the isotope effect on the properties in relation to correlation effects. An applicability of the present method to cooperative electron-proton transfer(CEPT) systems is also discussed in comparison with the path-integral centroid methods.