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arXiv:2512.00987 · Computer Physics Communications

Exact quantum dynamics of Fermi--Hubbard systems using the Gaussian phase-space representation with diffusion gauges

F Rousse, M Fasi, A Dmytryshyn, M Gulliksson, J F Corney, M Ogren

math-phcond-mat.othermath.NAphysics.comp-phquant-phSubmitted Nov 30, 2025• Announced Dec 2, 2025• 1 citation
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Abstract

We use the Gaussian Phase-Space Representation to solve the real-time dynamic of interacting fermions in 1D, 2D, and 3D systems. The method is exact up to a spiking point, which represents a limit on the practical simulation time. The spiking can be delayed, and the practical simulation time extended, by adjusting the gauges of the representation, resulting in different equivalent stochastic differential equations. Here, we work on the so-called diffusion gauge and propose an algorithm to find efficiently new implementations of the noise terms. Compared with our initial results [F. Rousse \textit{et al.} 2024, J. Phys. A: Math. Theor. \textbf{57}, 015303], the new method achieves a significantly longer practical simulation time and can be applied to significantly larger systems.

Journal reference
Computer Physics Communications 328 (2026) 110338
DOI
10.1016/j.cpc.2026.110338

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We use the Gaussian Phase-Space Representation to solve the real-time dynamic of interacting fermions in 1D, 2D, and 3D systems. The method is exact up to a spiking point, which represents a limit on the practical simulation time. The spiking can be delayed, and the practical simulation time extended, by adjusting the gauges of the representation, resulting in different equivalent stochastic differential equations. Here, we work on the so-called diffusion gauge and propose an algorithm to find efficiently new implementations of the noise terms. Compared with our initial results [F. Rousse \textit{et al.} 2024, J. Phys. A: Math. Theor. \textbf{57}, 015303], the new method achieves a significantly longer practical simulation time and can be applied to significantly larger systems.
Abstract The Gaussian phase-space representation can be used to implement quantum dynamics for fermionic particles numerically. To improve numerical results, we explore the use of dynamical diffusion gauges in such implementations. This is achieved by benchmarking quantum dynamics of few-body systems against independent exact solutions. A diffusion gauge is implemented here as a so-called noise-matrix, which satisfies a matrix equation defined by the corresponding Fokker–Planck equation of the phase-space representation. For the physical systems with fermionic particles considered here, the numerical evaluation of the new diffusion gauges allows us to double the practical simulation time, compared with hitherto known analytic noise-matrices. This development may have far reaching consequences for future quantum dynamical simulations of many-body systems.
First principles simulations of the quantum dynamics of interacting Bose gases using the stochastic gauge representation are analysed. In a companion paper, we showed how the positive-P representation can be applied to these problems using stochastic differential equations. That method, however, is limited by increased sampling error as time evolves. Here, we show how the sampling error can be greatly reduced and the simulation time significantly extended using stochastic gauges. In particular, local stochastic gauges (a subset) are investigated. Improvements are confirmed in numerical calculations of single-, double- and multi-mode systems in the weak-mode coupling regime. Convergence issues are investigated, including the recognition of two modes by which stochastic equations produced by phase-space methods in general can diverge: movable singularities and a noise-weight relationship. The example calculated here displays wave-like behaviour in spatial correlation functions propagating in a uniform 1D gas after a sudden change in the coupling constant. This could in principle be tested experimentally using Feshbach resonance methods.
Grand-canonical inverse-temperature calculations of a single mode Bose-Hubbard model are presented, using the Gaussian phase space representation. Simulation of 100 particles is achieved in the ground state, having started with a low-particle-number thermal state. A preliminary foray into a three-mode lattice is made, but the sampling error appears to be too large for the simple approach taken here to be successful in larger systems. The quantum (real-time) dynamics of a one-dimensional Bose gas with two-particle losses are investigated. The Positive-P equations for this system are unstable, and this causes Positive-P simulations to `die' after a certain amount of time. Gauges are used to (sometimes partially) stabilise the equations. The effects on simulation times of various gauges, branching methods, and non-square diffusion matrix factorisations on simulation times are investigated. Despite the absence of repulsive inter-particle interactions, it is observed that g(2)g^{(2)}g(2) rises above 1 at a finite particle separation. A phase space method for spin systems is introduced, based on SU(2) coherent states. This is essentially a spin analogue of the Positive-P method. The system of stochastic differential equations arising out of this method require weighted averages to be taken, and the weights can vary exponentially, leading to inefficient sampling. For the case of the Ising model, a transform is made to a set of equations which relaxes (in a dummy time variable) to the partition function at a given temperature, and allows unweighted ensemble averages to be taken. This allows accurate simulations to be achieved at a range of temperatures, with nearest-neighbour correlation functions agreeing with theory. This represents a proof of principle for the use of stochastic phase space methods in spin systems, and furthermore the method should be suited to open spin systems, at least for a small number of qubits.
Simulating the nonequilibrium dynamics of interacting open quantum systems remains challenging beyond small system sizes. Quantum phase-space representations provide a scalable approach, but their useful simulation time can be limited by broad distribution tails and the associated boundary terms. We introduce the neural gauge-PPP representation for open bosonic systems, in which stochastic gauges are parameterized by neural networks and optimized using exact moment equation residuals. For the driven-dissipative Bose--Hubbard model in both single-site and square-lattice settings, the neural gauge-PPP representation remains accurate during long-time evolution toward the steady state, whereas the corresponding ungauged representation becomes unreliable at substantially earlier times. These results demonstrate the potential of the neural gauge-PPP representation for accurate simulations of nonequilibrium open quantum many-body dynamics.
Phase-space representations are a family of methods for dynamics of both bosonic and fermionic systems, that work by mapping the system's density matrix to a quasiprobability density and the Liouville-von Neumann equation of the Hamiltonian to a corresponding density differential equation for the probability. We investigate here the accuracy and the computational efficiency of one approximate phase-space representation, called the fermionic truncated Wigner approximation (fTWA), applied to the Fermi-Hubbard model. On a many-body 2D system, with hopping strength and Coulomb UUU tuned to represent the electronic structure of graphene, the method is found to be able to capture the time evolution of first-order (site occupation) and second-order (correlation functions) moments significantly better than the mean-field, Hartree-Fock method. The fTWA was also compared to results from the exact diagonalization method for smaller systems, and in general the agreement was found to be good. The fully parallel computational requirement of fTWA scales in the same order as the Hartree-Fock method, and the largest system considered here contained 198 lattice sites.
The quantum dynamics and grand canonical thermodynamics of many-mode (one-, two-, and three-dimensional) interacting Bose gases are simulated from first principles. The model uses a lattice Hamiltonian based on a continuum second-quantized model with two-particle interactions, external potential, and interactions with an environment, with no further approximations. The interparticle potential can be either an (effective) delta function as in Bose-Hubbard models, or extended with a shape resolved by the lattice. Simulations are of a set of stochastic equations that in the limit of many realizations correspond exactly to the full quantum evolution of the many-body systems. These equations describe the evolution of samples of the gauge P distribution of the quantum state, details of which are developed. Conditions under which general quantum phase-space representations can be used to derive stochastic simulation methods are investigated in detail, given the criteria: 1) The simulation corresponds exactly to quantum mechanics in the limit of many trajectories. 2) The number of equations scales linearly with system size, to allow the possibility of efficient first-principles quantum mesoscopic simulations. 3) All observables can be calculated from one simulation. 4) Each stochastic realization is independent to allow straightforward use of parallel algorithms. Special emphasis is placed on allowing for simulation of open systems. In contrast to typical Monte Carlo techniques based on path integrals, the phase-space representation approach can also be used for dynamical calculations. Two major (and related) known technical stumbling blocks with such stochastic simulations are instabilities in the stochastic equations, and pathological trajectory distributions as the boundaries of phase space are approached. These can (and often do) lead to systematic biases in the calculated observables. The nature of these problems are investigated in detail. Many phase-space distributions have, however, more phase-space freedoms than the minimum required for exact correspondence to quantum mechanics, and these freedoms can in many cases be exploited to overcome the instability and boundary term problems, recovering an unbiased simulation. The stochastic gauge technique, which achieves this in a systematic way, is derived and heuristic guidelines for its use are developed. The gauge P representation is an extension of the positive P distribution, which uses coherent basis states, but allows a variety of useful stochastic gauges that are used to overcome the stability problems. Its properties are investigated, and the resulting equations to be simulated for the open interacting Bose gas system are derived. The dynamics of the following many-mode systems are simulated as examples: 1) Uniform one-dimensional and two-dimensional Bose gases after the rapid appearance of significant two-body collisions (e.g. after entering a Feshbach resonance). 2) Trapped bosons, where the size of the trap is of the same order as the range of the interparticle potential. 3) Stimulated Bose enhancement of scattered atom modes during the collision of two Bose-Einstein condensates. The grand canonical thermodynamics of uniform one-dimensional Bose gases is also calculated for a variety of temperatures and collision strengths. Observables calculated include first to third order spatial correlation functions (including at finite interparticle separation) and momentum distributions. The predicted phenomena are discussed. Improvements over the positive P distribution and other methods are discussed, and simulation times are analyzed for Bose-Hubbard lattice models from a general perspective. To understand the behavior of the equations, and subsequently optimize the gauges for the interacting Bose gas, single- and coupled two-mode dynamical and thermodynamical models of interacting Bose gases are investigated in detail. Directions in which future progress can be expected are considered. Lastly, safeguards are necessary to avoid biased averages when exponentials of Gaussian-like trajectory distributions are used (as here), and these are investigated.