A path integral Einstein model for characterizing the equilibrium states of low temperature solids

• DOI: 10.1063/1.462719
• Publication Date: 2002-07-26T12:21:38Z
• Authors: Daohui Li; Gregory A. Voth
• Keywords: 0103 physical sciences; 7. Clean energy; 01 natural sciences

A variational Einstein model for describing low temperature solids is developed from a Feynman path integral perspective. The theory can be used to predict fully quantum mechanical values the thermodynamics (e.g., free energy, entropy, internal etc.) and equilibrium structure pair angular correlation functions) of solid. has also been generalized treat which contain impurity species. independent harmonic oscillator assumption implicit in allows results cast straightforward analytic form. Additionally, formulation yields solutions explicitly depend on discretization parameter P. One thus systematically examine behavior solid ranging classical limits. applied hydrogen containing lithium impurities.