Hydrodynamic Backflow for Easing the Fermion Sign in Finite-Temperature Electron Path Integral Simulations

Abstract

Some notable technology systems, such as high-temperature superconductors and materials for controlled nuclear fusion, require an accurate description of finite-temperature quantum matter. Stochastic path integral methods are finite-temperature and numerically exact, but scale poorly with system size due the notorious Fermion sign problem. To somewhat mitigate this, we use a hydrodynamical backflow coordinate transformation. Our first approach was a continuous normalizing flow machine learning optimisation. We found this to roughly halve the statistical uncertainty at medium sign severity. Numerical issues challenged training effectively. Thus, a semi-analytic analogue was developed to estimate the optimal parameters. We do this by using a derived expression dependent on a Bosonic observable. Hence, the calculation of these values does not have a sign problem. The resulting backflow transformations reduce the problem by multiple orders of magnitude in the specific case of a harmonically trapped, two-dimensional, electron gas at finite-temperature. The total energy of the system agrees with previous, backflow untransformed, studies and we calculate energies for up to 32 electrons. The limiting factor is found to be, primarily, the $O(N^3)$ calculation of the Jacobian, stemming from the coordinate transformation of the backflow. A more thorough implementation may further improve this scaling. Even without this, a route for simulating electron systems at currently unreachable regimes is obtained.