Towards Antisymmetric Neural Ansatz Separation

Aaron Zweig, Joan Bruna

Keywords: antisymmetric, Slater, Jastrow, quantum chemistry, separation

TL;DR: We show an exponential separation between the Slater Ansatz and Jastrow Ansatz used in quantum chemistry.

Abstract:

We study separations between two fundamental models (or \emph{Ansätze}) of antisymmetric functions, that is, functions $f$ of the form $f(x_{\sigma(1)}, \ldots, x_{\sigma(N)}) = \text{sign}(\sigma)f(x_1, \ldots, x_N)$, where $\sigma$ is any permutation.
These arise in the context of quantum chemistry, and are the basic modeling tool for wavefunctions of Fermionic systems.
Specifically, we consider two popular antisymmetric Ansätze: the Slater representation, which leverages the alternating structure of determinants, and the Jastrow ansatz, which augments Slater determinants with a product by an arbitrary symmetric function. We construct an antisymmetric function that can be more efficiently expressed in Jastrow form, yet provably cannot be approximated by Slater determinants unless there are exponentially (in $N^2$) many terms. This represents the first explicit quantitative separation between these two Ansätze.

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