The reconstruction of a function from knowing only its values on a finite set of grid points, that is the construction of an analytical approximation reproducing the function with good accuracy everywhere within the sampled volume, is an important problem in all branches of sciences. One such problem in chemical physics is the determination of an analytical representation of Born–Oppenheimer potential energy surfaces by ab initio calculations which give the value of the potential at a finite set of grid points in configuration space. This article describes the rudiments of iterative and direct methods of potential surface reconstruction. The major new results are the derivation, numerical demonstration, and interpretation of a reconstruction formula. The reconstruction formula derived approximates the unknown function, say V, by linear combination of functions obtained by discretizing the continuous distributed approximating functional (DAF) approximation of V over the grid of sampling. The simplest of contracted and ordinary Hermite-DAFs are shown to be sufficient for reconstruction. The linear combination coefficients can be obtained either iteratively or directly by finding the minimal norm least-squares solution of a linear system of equations. Several numerical examples of reconstructing functions of one and two variables, and very different shape are given. The examples demonstrate the robustness, high accuracy, as well as the caveats of the proposed method. As to the mathematical foundation of the method, it is shown that the reconstruction formula can be interpreted as, and in fact is, frame expansion. By recognizing the relevance of frames in determining analytical approximation to potential energy surfaces, an extremely rich and beautiful toolbox of mathematics has come to our disposal. Thus, the simple reconstruction method derived in this paper can be refined, extended, and improved in numerous ways.