Paper ID: 2211.14839

Waveflow: Enforcing boundary conditions in smooth normalizing flows with application to fermionic wave functions

Luca Thiede, Chong Sun, Alán Aspuru-Guzik

In this paper, we introduce four main novelties: First, we present a new way of handling the topology problem of normalizing flows. Second, we describe a technique to enforce certain classes of boundary conditions onto normalizing flows. Third, we introduce the I-Spline bijection, which, similar to previous work, leverages splines but, in contrast to those works, can be made arbitrarily often differentiable. And finally, we use these techniques to create Waveflow, an Ansatz for the one-space-dimensional multi-particle fermionic wave functions in real space based on normalizing flows, that can be efficiently trained with Variational Quantum Monte Carlo without the need for MCMC nor estimation of a normalization constant. To enforce the necessary anti-symmetry of fermionic wave functions, we train the normalizing flow only on the fundamental domain of the permutation group, which effectively reduces it to a boundary value problem.

Submitted: Nov 27, 2022