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arXiv:2211.14839 · APL Machine Learning

Waveflow: Boundary-conditioned normalizing flows applied to fermionic wave functions

Luca Thiede, Chong Sun, Alán Aspuru‐Guzik

Published Nov 8, 2024• 2 citations
arXivHTMLPDF

Abstract

An efficient and expressive wave function Ansatz is key to scalable solutions for complex many-body electronic structures. While Slater determinants are predominantly used for constructing antisymmetric electronic wave function Ansätze, this construction can result in limited expressiveness when the targeted wave function is highly complex. In this work, we introduce Waveflow, an innovative framework for learning many-body fermionic wave functions using boundary-conditioned normalizing flows. Instead of relying on Slater determinants, Waveflow imposes antisymmetry by defining the fundamental domain of the wave function and applying necessary boundary conditions. A key challenge in using normalizing flows for this purpose is addressing the topological mismatch between the prior and target distributions. We propose using O-spline priors and I-spline bijections to handle this mismatch, which allows for flexibility in the node number of the distribution while automatically maintaining its square-normalization property. We apply Waveflow to a one-dimensional many-electron system, where we variationally minimize the system’s energy using variational quantum Monte Carlo (VQMC). Our experiments demonstrate that Waveflow can effectively resolve topological mismatches and faithfully learn the ground-state wave function.

DOI
10.1063/5.0229620

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An efficient and expressive wave function Ansatz is key to scalable solutions for complex many-body electronic structures. While Slater determinants are predominantly used for constructing antisymmetric electronic wave function Ansätze, this construction can result in limited expressiveness when the targeted wave function is highly complex. In this work, we introduce Waveflow, an innovative framework for learning many-body fermionic wave functions using boundary-conditioned normalizing flows. Instead of relying on Slater determinants, Waveflow imposes antisymmetry by defining the fundamental domain of the wave function and applying necessary boundary conditions. A key challenge in using normalizing flows for this purpose is addressing the topological mismatch between the prior and target distributions. We propose using O-spline priors and I-spline bijections to handle this mismatch, which allows for flexibility in the node number of the distribution while automatically maintaining its square-normalization property. We apply Waveflow to a one-dimensional many-electron system, where we variationally minimize the system’s energy using variational quantum Monte Carlo (VQMC). Our experiments demonstrate that Waveflow can effectively resolve topological mismatches and faithfully learn the ground-state wave function.
Normalizing flows are a class of machine learning models used to construct a complex distribution through a bijective mapping of a simple base distribution. We demonstrate that normalizing flows are particularly well suited as a Monte Carlo integration framework for quantum many-body calculations that require the repeated evaluation of high-dimensional integrals across smoothly varying integrands and integration regions. As an example, we consider the finite-temperature nuclear equation of state. An important advantage of normalizing flows is the ability to build highly expressive models of the target integrand, which we demonstrate enables precise evaluations of the nuclear free energy and its derivatives. Furthermore, we show that a normalizing flow model trained on one target integrand can be used to efficiently calculate related integrals when the temperature, density, or nuclear force is varied. This work will support future efforts to build microscopic equations of state for numerical simulations of supernovae and neutron star mergers that employ state-of-the-art nuclear forces and many-body methods.
We introduce a framework for fermionic variational Monte Carlo in which a continuous normalizing flow refines a fixed antisymmetric base wavefunction. The flow is a permutation-equivariant neural ordinary differential equation (ODE), a smooth, topology-preserving map; equivariance preserves the antisymmetry of the base, so the flow can in principle improve any antisymmetric ansatz that can be sampled efficiently. The flow deforms the nodal surface of the base but cannot change its topology, so the base must supply the correct nodal topology. We use Slater and Jastrow-Slater bases in this work. Exact samples from the flow's Born distribution are obtained by pushing pre-cached base samples through the forward ODE, requiring no Markov chain Monte Carlo at training time. Base samples are generated offline and reused across batches and runs, enabling embarrassingly parallel training across multiple GPUs. We introduce three permutation-equivariant vector field architectures, Pairwise Deep Sets, FermiNet Vector Fields, and Pairwise Deep Sets Gradient, each balancing expressivity and computational cost differently. We further introduce an augmented dynamics formulation that co-evolves the derivatives required for the kinetic energy as ODE state variables, eliminating differentiation through the ODE trajectory and significantly reducing wall-clock time and memory. On harmonically trapped spinless electrons, the flow reaches ground-state energies below configuration interaction with single and double excitations, on par with a FermiNet baseline trained with the same optimizer. Training shows near-ideal strong scaling to 128 NVIDIA A100 GPUs on NERSC's Perlmutter for the largest systems tested, up to N=48N = 48N=48 particles in three dimensions.
A central problem in quantum mechanics involves solving the Electronic Schrodinger Equation for a molecule or material. The Variational Monte Carlo approach to this problem approximates a particular variational objective via sampling, and then optimizes this approximated objective over a chosen parameterized family of wavefunctions, known as the ansatz. Recently neural networks have been used as the ansatz, with accompanying success. However, sampling from such wavefunctions has required the use of a Markov Chain Monte Carlo approach, which is inherently inefficient. In this work, we propose a solution to this problem via an ansatz which is cheap to sample from, yet satisfies the requisite quantum mechanical properties. We prove that a normalizing flow using the following two essential ingredients satisfies our requirements: (a) a base distribution which is constructed from Determinantal Point Processes; (b) flow layers which are equivariant to a particular subgroup of the permutation group. We then show how to construct both continuous and discrete normalizing flows which satisfy the requisite equivariance. We further demonstrate the manner in which the non-smooth nature ("cusps") of the wavefunction may be captured, and how the framework may be generalized to provide induction across multiple molecules. The resulting theoretical framework entails an efficient approach to solving the Electronic Schrodinger Equation.
Many-body perturbation theory provides a powerful framework to study the ground state and thermodynamic properties of nuclear matter as well as associated single-particle potentials and response functions within a systematic order-by-order expansion. However, computational challenges can emerge beyond the lowest orders of perturbation theory, especially when computing both single-particle potentials and response functions, which in general are complex-valued and require Cauchy principal value calculations of high-dimensional integrals. We demonstrate that normalizing flows are suitable for Monte Carlo importance sampling of both regular and irregular functions appearing in nuclear many-body calculations. Normalizing flows are a class of machine learning models that can be used to build and sample from complicated distributions through a bijective mapping from a simple base distribution. Furthermore, a well-trained model for a certain target integrand can be efficiently transferred to calculate related integrals with varying physical conditions. These features can enable more efficient tabulations of nuclear physics inputs to numerical simulations of supernovae and neutron star mergers across varying physical conditions and nuclear force models.
Simulating strongly correlated fermionic systems remains a fundamental challenge in quantum physics, largely due to the sign problem in quantum Monte Carlo (QMC) methods. We present a neural network-based variational Monte Carlo (NN-VMC) approach, leveraging a flexible neural network ansatz to represent the many-body wavefunction. Focusing on quantum dots with up to 30 electrons, we demonstrate that NN-VMC significantly reduces variational bias and achieves ground-state energies surpassing those of fixed-node diffusion Monte Carlo (DMC). A key feature is that the neural network adaptively learns and optimizes nodal structures during energy minimization. We provide qualitative insights into the nodal structure of fermionic wavefunctions by comparing the nodal structures generated by NN-VMC with those obtained from traditional trial functions. Additionally, we reveal spin-resolved radial distributions and electron density profiles, highlighting the versatility and accuracy of NN-VMC. This work underscores the potential of machine learning to advance quantum simulations and deepen our understanding of strongly correlated systems.
A central problem in quantum mechanics involves solving the Electronic Schrödinger Equation for a molecule or material. The Variational Monte Carlo approach to this problem approximates a particular variational objective via sampling, and then optimizes this approximated objective over a chosen parameterized family of wavefunctions, known as the ansatz. Recently neural networks have been used as the ansatz, with accompanying success. However, sampling from such wavefunctions has required the use of a Markov Chain Monte Carlo approach, which is inherently inefficient. In this work, we propose a solution to this problem via an ansatz which is cheap to sample from, yet satisfies the requisite quantum mechanical properties. We prove that a normalizing flow using the following two essential ingredients satisfies our requirements: (a) a base distribution which is constructed from Determinantal Point Processes; (b) flow layers which are equivariant to a particular subgroup of the permutation group. We then show how to construct both continuous and discrete normalizing flows which satisfy the requisite equivariance. We further demonstrate the manner in which the non-smooth nature (``cusps'') of the wavefunction may be captured, and how the framework may be generalized to provide induction across multiple molecules. The resulting theoretical framework entails an efficient approach to solving the Electronic Schrödinger Equation.