Ab initio molecular-dynamics method based on the restricted path integral: Application to the electron plasma and liquid alkali metal

摘要

We introduce an ab initio molecular-dynamics method based on the discretized path-integral representation of quantum particles. Fermi statistics is automatically generated by an effective exchange potential. This path-integral molecular-dynamics method is able to simulate electron plasmas at the border of the degenerate and the semidegenerate regimes with a satisfactory level of accuracy. Application of the method to the simulation of a liquid alkali metal demonstrates its potential in the simulation of real systems from first principles. [S0163-1829(98)00436-6]. [References: 37]