Simulating Correlated Electrons with Symmetry-Enforced Normalizing Flows
- URL: http://arxiv.org/abs/2506.17015v1
- Date: Fri, 20 Jun 2025 14:13:47 GMT
- Title: Simulating Correlated Electrons with Symmetry-Enforced Normalizing Flows
- Authors: Dominic Schuh, Janik Kreit, Evan Berkowitz, Lena Funcke, Thomas Luu, Kim A. Nicoli, Marcel Rodekamp,
- Abstract summary: normalizing flows can accurately learn the Boltzmann distribution of the fermionic Hubbard model.<n>State-of-the-art methods like Hybrid Monte Carlo often suffer from ergodicity issues near the time-continuum limit.
- Score: 0.0
- License: http://creativecommons.org/licenses/by-nc-nd/4.0/
- Abstract: We present the first proof of principle that normalizing flows can accurately learn the Boltzmann distribution of the fermionic Hubbard model - a key framework for describing the electronic structure of graphene and related materials. State-of-the-art methods like Hybrid Monte Carlo often suffer from ergodicity issues near the time-continuum limit, leading to biased estimates. Leveraging symmetry-aware architectures as well as independent and identically distributed sampling, our approach resolves these issues and achieves significant speed-ups over traditional methods.
Related papers
- SESaMo: Symmetry-Enforcing Stochastic Modulation for Normalizing Flows [0.0]
This paper introduces Symmetry-Enforcing Modulation (SESaMo)<n>SESaMo enables the incorporation of biases (e.g., symmetries) into normalizing flows through a novel technique called inductive modulation.<n>Our numerical experiments benchmark SESaMo in different scenarios, including an 8-Gaussian mixture model and physically relevant field theories.
arXiv Detail & Related papers (2025-05-26T07:34:11Z) - Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: A Time-Domain Generalization of Extended Koopmans' Theorem [3.1101644254432896]
We introduce a time-domain generalization of the extended Koopmans' theorem within the framework of the multiconfigurational time-dependent Hartree-Fock theory.<n>This formulation naturally yields well-defined time-dependent hole states formed by removing one electron from the multielectron system.<n>We develop a systematic approach to extract hole-resolved observables directly from the time-dependent textitab initio wavefunctions.
arXiv Detail & Related papers (2025-05-16T14:24:34Z) - Scalable Equilibrium Sampling with Sequential Boltzmann Generators [60.00515282300297]
We extend the Boltzmann generator framework with two key contributions.<n>The first is a highly efficient Transformer-based normalizing flow operating directly on all-atom Cartesian coordinates.<n>In particular, we perform inference-time scaling of flow samples using a continuous-time variant of sequential Monte Carlo.
arXiv Detail & Related papers (2025-02-25T18:59:13Z) - Simulating the Hubbard Model with Equivariant Normalizing Flows [0.0]
normalizing flows have been successfully applied to accurately learn the Boltzmann distribution.<n>We present a proof-of-concept demonstration that normalizing flows can be used to learn the Boltzmann distribution for the Hubbard model.
arXiv Detail & Related papers (2025-01-13T14:40:42Z) - Short-time Accuracy and Intra-electron Correlation for Nonadiabatic Quantum-Classical Mapping Approaches [0.0]
In the recent few years, several novel mapping approaches have been developed that display higher accuracy than the traditional Ehrenfest method.
We rigorously establish the connection between short-time accuracy and intra-electron correlation for various widely used models.
We find that LSC-IVR, PBME, and Ehrenfest methods fail to correctly reproduce the intra-electron correlation.
arXiv Detail & Related papers (2024-10-02T15:11:16Z) - Applications of flow models to the generation of correlated lattice QCD ensembles [69.18453821764075]
Machine-learned normalizing flows can be used in the context of lattice quantum field theory to generate statistically correlated ensembles of lattice gauge fields at different action parameters.
This work demonstrates how these correlations can be exploited for variance reduction in the computation of observables.
arXiv Detail & Related papers (2024-01-19T18:33:52Z) - Gaussian Interpolation Flows [11.340847429991525]
This work investigates the well-posedness of simulation-free continuous normalizing flows built on Gaussian denoising.
We establish the Lipschitz regularity of the flow velocity field, the existence and uniqueness of the flow, and the continuity of the flow map.
We also study the stability of these flows in source distributions and perturbations of the velocity field, using the quadratic Wasserstein distance as a metric.
arXiv Detail & Related papers (2023-11-20T00:59:20Z) - Unbiasing time-dependent Variational Monte Carlo by projected quantum
evolution [44.99833362998488]
We analyze the accuracy and sample complexity of variational Monte Carlo approaches to simulate quantum systems classically.
We prove that the most used scheme, the time-dependent Variational Monte Carlo (tVMC), is affected by a systematic statistical bias.
We show that a different scheme based on the solution of an optimization problem at each time step is free from such problems.
arXiv Detail & Related papers (2023-05-23T17:38:10Z) - Aspects of scaling and scalability for flow-based sampling of lattice
QCD [137.23107300589385]
Recent applications of machine-learned normalizing flows to sampling in lattice field theory suggest that such methods may be able to mitigate critical slowing down and topological freezing.
It remains to be determined whether they can be applied to state-of-the-art lattice quantum chromodynamics calculations.
arXiv Detail & Related papers (2022-11-14T17:07:37Z) - Efficient simulation of Gottesman-Kitaev-Preskill states with Gaussian
circuits [68.8204255655161]
We study the classical simulatability of Gottesman-Kitaev-Preskill (GKP) states in combination with arbitrary displacements, a large set of symplectic operations and homodyne measurements.
For these types of circuits, neither continuous-variable theorems based on the non-negativity of quasi-probability distributions nor discrete-variable theorems can be employed to assess the simulatability.
arXiv Detail & Related papers (2022-03-21T17:57:02Z) - Stochastic normalizing flows as non-equilibrium transformations [62.997667081978825]
We show that normalizing flows provide a route to sample lattice field theories more efficiently than conventional MonteCarlo simulations.
We lay out a strategy to optimize the efficiency of this extended class of generative models and present examples of applications.
arXiv Detail & Related papers (2022-01-21T19:00:18Z) - Hybridized Methods for Quantum Simulation in the Interaction Picture [69.02115180674885]
We provide a framework that allows different simulation methods to be hybridized and thereby improve performance for interaction picture simulations.
Physical applications of these hybridized methods yield a gate complexity scaling as $log2 Lambda$ in the electric cutoff.
For the general problem of Hamiltonian simulation subject to dynamical constraints, these methods yield a query complexity independent of the penalty parameter $lambda$ used to impose an energy cost.
arXiv Detail & Related papers (2021-09-07T20:01:22Z)
This list is automatically generated from the titles and abstracts of the papers in this site.
This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.