RESUMEN
We present a new method for approximating two-body interatomic potentials from existing ab initio data based on representing the unknown function as an analytic continued fraction. In this study, our method was first inspired by a representation of the unknown potential as a Dirichlet polynomial, i.e., the partial sum of some terms of a Dirichlet series. Our method allows for a close and computationally efficient approximation of the ab initio data for the noble gases Xenon (Xe), Krypton (Kr), Argon (Ar), and Neon (Ne), which are proportional to r - 6 and to a very simple d e p t h = 1 truncated continued fraction with integer coefficients and depending on n - r only, where n is a natural number (with n = 13 for Xe, n = 16 for Kr, n = 17 for Ar, and n = 27 for Neon). For Helium (He), the data is well approximated with a function having only one variable n - r with n = 31 and a truncated continued fraction with d e p t h = 2 (i.e., the third convergent of the expansion). Also, for He, we have found an interesting d e p t h = 0 result, a Dirichlet polynomial of the form k 1 6 - r + k 2 48 - r + k 3 72 - r (with k 1 , k 2 , k 3 all integers), which provides a surprisingly good fit, not only in the attractive but also in the repulsive region. We also discuss lessons learned while facing the surprisingly challenging non-linear optimisation tasks in fitting these approximations and opportunities for parallelisation.
RESUMEN
A Dirichlet polynomial d in one variable y is a function of the form d(y)=anny+â¯+a22y+a11y+a00y for some n,a0, ,an∈N. We will show how to think of a Dirichlet polynomial as a set-theoretic bundle, and thus as an empirical distribution. We can then consider the Shannon entropy H(d) of the corresponding probability distribution, and we define its length (or, classically, its perplexity) by L(d)=2H(d). On the other hand, we will define a rig homomorphism h:DirâRect from the rig of Dirichlet polynomials to the so-called rectangle rig, whose underlying set is R⩾0×R⩾0 and whose additive structure involves the weighted geometric mean; we write h(d)=(A(d),W(d)), and call the two components area and width (respectively). The main result of this paper is the following: the rectangle-area formula A(d)=L(d)W(d) holds for any Dirichlet polynomial d. In other words, the entropy of an empirical distribution can be calculated entirely in terms of the homomorphism h applied to its corresponding Dirichlet polynomial. We also show that similar results hold for the cross entropy.