Development of the Electronic Structure Calculation using Imaginary Time Evolution

Abstract

We have been studying the time-evolution technique in imaginary time. The electronic structure calculated in this technique is valid for the ground state, which is easily confirmed from the completeness of the wavefunction. However, the excited states can be also obtained by Gram-Schmidt orthogonalization technique. We applied this technique to well-known systems such as 1D quantum well, Morse, and 3D harmonic potential systems. The results are in good agreement with their analytical solutions, including the excited states. The purpose of this study is to present the effectiveness of this technique for practical electronic structure calculations. In order to realize it, we will start to apply this to hydrogen and practical small molecule systems.