Error estimate of short-range force calculation in inhomogeneous molecular systems.

In the present paper, we develop an accurate error estimate of the nonbonded short-range interactions for the inhomogeneous molecular systems. The root-mean-square force error is proved to be decomposed into three additive parts: the homogeneity error, the inhomogeneity error, and the correlation error. The magnitude of the inhomogeneity error, which is… CONTINUE READING