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arXiv:2406.14127

Variational-Cartan Quantum Dynamics Simulations of Excitation Dynamics

Linyun Wan, Jie Liu, Zhenyu Li, Jinlong Yang

Published Jun 20, 2024• 0 citations
arXivHTMLPDF

Abstract

Quantum dynamics simulations (QDSs) are one of the most highly anticipated applications of quantum computing. Quantum circuit depth for implementing Hamiltonian simulation algorithms is commonly time dependent so that long time dynamics simulations become impratical on near-term quantum processors. The Hamiltonian simulation algorithm based on Cartan decomposition (CD) provides an appealing scheme for QDSs with fixed-depth circuits while limited to time-independent case. In this work, we generalize this CD-based Hamiltonian simulation algorithm for studying time-dependent systems by combining it with variational Hamiltonian simulation. The time-dependent and time-independent parts of the Hamiltonian are treated with the variational approach and the CD-based Hamiltonian simulation algorithms, respectively. As such, only fixed-depth quantum circuits are required in this hybrid Hamiltonian simulation algorithm while still maintaining high accuracy. We apply this new algorithm to study the response of spin and molecular systems to $δ$-kick electric fields and obtain accurate spectra for these excitation processes.

DOI
10.48550/arxiv.2406.14127

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Quantum dynamics simulations (QDSs) are one of the most highly anticipated applications of quantum computing. Quantum circuit depth for implementing Hamiltonian simulation algorithms is commonly time dependent so that long time dynamics simulations become impratical on near-term quantum processors. The Hamiltonian simulation algorithm based on Cartan decomposition (CD) provides an appealing scheme for QDSs with fixed-depth circuits while limited to time-independent case. In this work, we generalize this CD-based Hamiltonian simulation algorithm for studying time-dependent systems by combining it with variational Hamiltonian simulation. The time-dependent and time-independent parts of the Hamiltonian are treated with the variational approach and the CD-based Hamiltonian simulation algorithms, respectively. As such, only fixed-depth quantum circuits are required in this hybrid Hamiltonian simulation algorithm while still maintaining high accuracy. We apply this new algorithm to study the response of spin and molecular systems to δδδ-kick electric fields and obtain accurate spectra for these excitation processes.
Hamiltonian simulation is one of the most anticipated applications of quantum computing. Quantum circuit depth for implementing Hamiltonian simulation is commonly time dependent using Trotter-Suzuki product formulas so that long time quantum dynamic simulations (QDSs) become impratical for near-term quantum processors. Hamiltonian simulation based on Cartan decomposition (CD) provides an appealing scheme for QDSs with fixed-depth circuits, while it is limited to a time-independent Hamiltonian. In this work, we generalize this CD-based Hamiltonian simulation algorithm for studying time-dependent systems by combining it with variational quantum algorithms. The time-dependent and time-independent parts of the Hamiltonian are treated by using variational and CD-based Hamiltonian simulation algorithms, respectively. As such, this hybrid Hamiltonian simulation requires only fixed-depth quantum circuits to handle time-dependent cases while maintaining a high accuracy. We apply this new algorithm to study the response of spin and molecular systems to δ-kick electric fields and obtain accurate spectra for these excitation processes.
Simulating quantum dynamics on classical computers is challenging for large systems due to the significant memory requirements. Simulation on quantum computers is a promising alternative, but fully optimizing quantum circuits to minimize limited quantum resources remains an open problem. We tackle this problem by presenting a constructive algorithm, based on Cartan decomposition of the Lie algebra generated by the Hamiltonian, which generates quantum circuits with time-independent depth. We highlight our algorithm for special classes of models, including Anderson localization in one-dimensional transverse field XY model, where O(n^{2})-gate circuits naturally emerge. Compared to product formulas with significantly larger gate counts, our algorithm drastically improves simulation precision. In addition to providing exact circuits for a broad set of spin and fermionic models, our algorithm provides broad analytic and numerical insight into optimal Hamiltonian simulations.
The most widely used approach for simulating the dynamics of time-dependent Hamiltonians via quantum computation depends on the quantum-classical hybrid variational quantum time evolution algorithm, in which ordinary differential equations of the variational coefficients for determining time evolution are solved via classical simulations with a time discretization method. We here present a full-quantum approach, in which ordinary differential equations of the variational coefficients are transformed into static linear equations via the Chebyshev spectral discretization method and then solved via the quantum singular value transformation algorithm. Our full quantum algorithm avoids classical feedback, achieves exponential convergence for smooth Hamiltonians, and yields a quantum circuit depth that is independent of the number of time steps. We demonstrate two implementation strategies, with a global formulation designed for fault-tolerant architectures and a sequential formulation tailored to near-term devices, and validate the approach through numerical simulations of proton-hydrogen charge-transfer dynamics, a prototypical time-dependent quantum chemistry problem. This work establishes a systematic pathway from quantum-classical hybrid variational quantum algorithms to full-quantum solvers for general time-dependent Hamiltonians, particularly those whose dynamics admit compact variational descriptions, opening a route toward full quantum computational advantages in time-dependent simulations.
A critical step in developing circuits for quantum simulation is to synthesize a desired unitary operator using the circuit building blocks. Studying unitaries and their generators from the Lie algebraic perspective has given rise to several algorithms for synthesis based on a Cartan decomposition of the dynamical Lie algebra. For unitaries of the form e−itHe^{-itH}e−itH, such as time-independent Hamiltonian simulation, the resulting circuits have depth that does not depend on simulation time ttt. However, finding such circuits has a large classical overhead in the cost function evaluation and the high dimensional optimization problem. In this work, by further partitioning the dynamical Lie algebra, we break down the optimization problem into smaller independent subproblems. Moreover, the resulting algebraic structure allows us to easily shift the evaluation of the cost function to the quantum computer, further cutting the classical overhead of the algorithm. As an application of the new hybrid algorithm, we synthesize the time evolution unitary for the 4-site transverse field Ising model on several IBM devices and Quantinuum's H1-1 quantum computer.
Abstract Simulating the time evolution of a Hamiltonian system on a classical computer is hard—The computational power required to even describe a quantum system scales exponentially with the number of its constituents, let alone integrate its equations of motion. Hamiltonian simulation on a quantum machine is a possible solution to this challenge—Assuming that a quantum system composing of spin-½ particles can be manipulated at will, then it is tenable to engineer the interaction between those particles according to the one that is to be simulated, and thus predict the value of physical quantities by simply performing the appropriate measurements on the system. Establishing a linkage between the unitary operators described mathematically as a logic solution and the unitary operators recognizable as quantum circuits for execution, is therefore essential for algorithm design and circuit implementation. Most current techniques are fallible because of truncation errors or the stagnation at local solutions. This work offers an innovative avenue by tackling the Cartan decomposition with the notion of Lax dynamics. Within the integration errors that is controllable, this approach gives rise to a genuine unitary synthesis that not only is numerically feasible, but also can be utilized to gauge the quality of results produced by other means, and extend the knowledge to a wide range of applications. This paper aims at establishing the theoretic and algorithmic foundations by exploiting the geometric properties of Hamiltonian subalgebras and describing a common mechanism for deriving the Lax dynamics.
Dynamical simulation of quantum many-body systems is a central task in quantum chemistry and requires efficient wavefunction representations. Although tensor-network and neural-network quantum states have achieved considerable success in ground-state calculations, entanglement growth hinders their application to quantum dynamics. Quantum computing may offer a route to quantum advantage, but algorithms such as Trotterization generally require fault-tolerant quantum computers, whereas near-term hardware supports only limited circuit sizes. Variational quantum simulation (VQS) instead represents the evolving state with a single shallow, fixed-size parameterized quantum circuit (PQC). Here, we introduce nonorthogonal variational quantum simulation (NOVQS), which applies linear combinations of parameterized quantum states to real- and imaginary-time evolutions. We design a shallow, hardware-friendly ansatz tailored to second-quantized electronic-structure Hamiltonians, together with resource-efficient protocols for measuring the matrices and vectors in the parameter equations of motion. Error analysis and resource estimation are also provided. Numerical simulations of hydrogen chains and the nitrogen molecule demonstrate that a collection of shallow, or even single-layer, PQCs can match or outperform a much deeper PQC in VQS. In particular, we identify a trade-off between circuit number and depth. NOVQS therefore provides a flexible route to enhancing wavefunction expressivity under circuit-depth constraints, making it a promising framework for quantum dynamics simulations on near-term quantum processors.