화학공학소재연구정보센터
Journal of Chemical Physics, Vol.113, No.7, 2522-2529, 2000
Self-adaptive quadrature and numerical path integration
In the present paper we explore the use of generalized Gaussian quadrature methods in the context of equilibrium path integral applications. Using moment techniques, we devise a compact, self-adaptive approach for use in conjunction with selected classes of interaction potentials. We demonstrate that, when applicable, the resulting approach reduces appreciably the number of potential energy evaluations required in equilibrium path integral simulations.