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arXiv:2206.09241 · Quantum Information Processing

An empirical study of quantum dynamics as a ground state problem with neural quantum states

Vladimir Vargas-Calderón, Herbert Vinck-Posada, Fabio Augusto Gonzalez

Published Apr 7, 2023• 1 citation
arXivHTMLPDF

Abstract

Abstract We consider the Feynman–Kitaev formalism applied to a spin chain described by the transverse-field Ising model. This formalism consists of building a Hamiltonian whose ground state encodes the time evolution of the spin chain at discrete time steps. To find this ground state, variational wave functions parameterised by artificial neural networks—also known as neural quantum states (NQSs)—are used. Our work focuses on assessing, in the context of the Feynman–Kitaev formalism, two properties of NQSs: expressivity (the possibility that variational parameters can be set to values such that the NQS is faithful to the true ground state of the system) and trainability (the process of reaching said values). We find that the considered NQSs are capable of accurately approximating the true ground state of the system, i.e. they are expressive enough ansätze. However, extensive hyperparameter tuning experiments show that, empirically, reaching the set of values for the variational parameters that correctly describe the ground state becomes ever more difficult as the number of time steps increase because the true ground state becomes more entangled, and the probability distribution starts to spread across the Hilbert space canonical basis.

DOI
10.1007/s11128-023-03902-9

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Abstract We consider the Feynman–Kitaev formalism applied to a spin chain described by the transverse-field Ising model. This formalism consists of building a Hamiltonian whose ground state encodes the time evolution of the spin chain at discrete time steps. To find this ground state, variational wave functions parameterised by artificial neural networks—also known as neural quantum states (NQSs)—are used. Our work focuses on assessing, in the context of the Feynman–Kitaev formalism, two properties of NQSs: expressivity (the possibility that variational parameters can be set to values such that the NQS is faithful to the true ground state of the system) and trainability (the process of reaching said values). We find that the considered NQSs are capable of accurately approximating the true ground state of the system, i.e. they are expressive enough ansätze. However, extensive hyperparameter tuning experiments show that, empirically, reaching the set of values for the variational parameters that correctly describe the ground state becomes ever more difficult as the number of time steps increase because the true ground state becomes more entangled, and the probability distribution starts to spread across the Hilbert space canonical basis.
Neural quantum states are a promising framework for simulating many-body quantum dynamics, as they can represent states with volume-law entanglement. As time evolves, the neural network parameters are typically optimized at discrete time steps to approximate the wave function at each point in time. Given the differentiability of the wave function stemming from the Schrödinger equation, here we impose a time-continuous and differentiable parameterization of the neural network by expressing its parameters as linear combinations of temporal basis functions with trainable, time-independent coefficients. We test this ansatz, referred to as the smooth neural quantum state (\textit{s}-NQS) with a loss function defined over an extended time interval, under a sudden quench of a non-integrable many-body quantum spin chain. We demonstrate accurate time evolution using a restricted Boltzmann machine as the instantaneous neural network architecture. We show that the parameterization enables accurate simulations with fewer variational parameters, independent of time-step resolution. Furthermore, the smooth neural quantum state also allows us to initialize and evaluate the wave function at times not included in the training set, both within and beyond the training interval.
We propose a variational quantum algorithm to study the real-time dynamics of quantum systems as a ground-state problem. The method is based on the original proposal of Feynman and Kitaev to encode time into a register of auxiliary qubits. We prepare the Feynman-Kitaev Hamiltonian acting on the composed system as a qubit operator and find an approximate ground state using the variational quantum eigensolver. We apply the algorithm to the study of the dynamics of a transverse-field Ising chain with an increasing number of spins and time steps, proving a favorable scaling in terms of the number of two-qubit gates. Through numerical experiments, we investigate its robustness against noise, showing that the method can be used to evaluate dynamical properties of quantum systems and detect the presence of dynamical quantum phase transitions by measuring Loschmidt echoes.
Neural quantum states (NQS) attract a lot of attention due to their potential to serve as a very expressive variational ansatz for quantum many-body systems. Here we study the main factors governing the applicability of NQS to frustrated magnets by training neural networks to approximate ground states of several moderately-sized Hamiltonians using the corresponding wave function structure on a small subset of the Hilbert space basis as training dataset. We notice that generalization quality, i.e. the ability to learn from a limited number of samples and correctly approximate the target state on the rest of the space, drops abruptly when frustration is increased. We also show that learning the sign structure is considerably more difficult than learning amplitudes. Finally, we conclude that the main issue to be addressed at this stage, in order to use the method of NQS for simulating realistic models, is that of generalization rather than expressibility.
The Transverse Field Ising Model (TFIM) is an important quantum many-body model used to study the competition between spin-spin interactions and quantum fluctuations generated by a transverse field. Due to the exponential growth of the Hilbert space with increasing system size, numerical methods quickly become computationally infeasible motivating the use of approximate approaches. In this work Neural Quantum States were used as a variational method to approximate the ground-state properties of the one-dimensional TFIM. The NQS was represented using a feedforward Neural Network and optimized through Monte Carlo sampling together with stochastic reconfiguration. The implementation was done through the NetKet framework. The obtained results showed stable convergence of the variational energy and good agreement with exact diagonalization for the smaller system. The quantum phase transition was observed through the order parameter and spin-spin correlations. Finite-size effects were also observed when comparing the two system sizes. The smaller system more closely approaches the symmetric cat-like ground-state. In contrast, the larger system tends to remain near one symmetry-broken configuration. As a result, the smaller system showed stronger spin expectation fluctuations and a smoother behavior near the phase transition. The result demonstrates that the NQS approach is a good approximate method in studying the ground-state physics of the one-dimensional TFIM.
The utilization of artificial neural networks to represent quantum many-body wave functions has garnered significant attention, with enormous recent progress for both ground states and nonequilibrium dynamics. However, quantifying state complexity within this neural quantum states framework remains elusive. In this study, we address this key open question from a complementary point of view: Which states are simple to represent with neural quantum states? Concretely, we show on a general level that ground states of mean-field theories with permutation symmetry require only a limited number of independent neural network parameters. We analytically establish that, in the thermodynamic limit, convergence to the ground state of the fully connected transverse-field Ising model (TFIM), the mean-field Ising model, can be achieved with just one single parameter. Expanding our analysis, we explore the behavior of the one-parameter ansatz under breaking of the permutation symmetry. For that purpose, we consider the TFIM with tunable long-range interactions, characterized by an interaction exponent α . We show analytically that the one-parameter ansatz for the neural quantum state still accurately captures the ground state for a whole range of values for 0≤α≤1 , implying a mean-field description of the model in this regime. Published by the American Physical Society 2024
Quantum spin liquids (QSLs) are highly elusive states of matter that are char- acterized by long range quantum entanglement and the lack of long range magnetic ordering. There are a variety of candidate materials with QSLs as well as model Hamiltonians where exact QSL ground states can be proven. The Kitaev honeycomb model is among the few models with an analytically derived QSL ground state. Ad- ditional interactions such as the Gamma and Heisenberg interactions are included to match real behaviours in candidate Kitaev materials to form the larger JKΓΓ′model. Due to the size of the Hilbert spaces associated with many-body systems, numerical techniques centre around the use of more efficient representations of the wavefunc- tion that reduce the need for exponential parameterization. Neural Quantum States (NQS) are one of the latest additions to the toolkit, making use of neural networks to represent the mapping between spin configurations and their corresponding wave- function amplitudes. By using variational monte carlo (VMC) to derive the ground state, the problem of finding the associated NQS representation translates to a Ma- chine Learning task of minimizing a cost function through gradient descent. Group Convolutional Neural Networks (GCNNs) are one of the latest NQS architectures which construct wavefunction ansatzes that are symmetric to a group of symmetries and have yielded state-of-the-art results in benchmark models. In this thesis, ground state calculations were performed using GCNNs for the Kitaev and Gamma honey- comb models and ground state properties were investigated. In the Kitaev model, optimization was affected by a complicated learning landscape, limiting the conver- gence towards the ground state. Performance improved with the Gamma model for smaller systems but still fell short of confirming an identical stripy patterned ground state found with iDMRG and iPEPS.