Trial wave functions induced by the minimum mean deviation from statistical equilibrium

摘要

The ground state of an atom is studied by introducing a trial function whose unknown coefficients, taken as variational parameters, are determined by minimizing the mean energy of the respective quantum system. There is no clear methodology about how to choose such trial functions. Using techniques from information theory and statistical inference, this study deals with the construction of trial wave functions by minimizing the mean deviation from statistical equilibrium. The formalism is applied to the ground state of the helium and lithium atoms with surprisingly good numerical results even when only a few variational parameters are used. Details about the effective computation are also given. (C) 1998 John Wiley & Sons, Inc. [References: 37]