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arXiv:2409.01320 · Journal of Physics Communications

Generating approximate ground states of strongly correlated quantum many-body systems through quantum imaginary time evolution

Michael Kaicher, Florian Dommert, Christopher Wever, Maximilian Amsler, Michael Kühn, QUTAC Material Science Working Group

Published Jun 23, 2025• 0 citations

Abstract

Abstract Most quantum algorithms designed to generate or probe properties of the ground state of a quantum many-body system require as input an initial state with a large overlap with the desired ground state. One approach for preparing such a ground state is Imaginary Time Evolution (ITE). Recent work by [Motta, M. , Sun, C. , Tan, A.T.K. et al (2020)] introduced an algorithm—which we will refer to as Quantum Imaginary Time Evolution (QITE)—that shows how ITE can be approximated by a sequence of unitary operators, making QITE potentially implementable on early fault-tolerant quantum computers. In this work, we provide a heuristic study of the capabilities of the QITE algorithm in approximating the ITE of lattice and molecular electronic structure Hamiltonians. We numerically study the performance of the QITE algorithm when provided with a good classical initial state for a large class of systems, some of which are of interest to industrial applications, and check if QITE is able to qualitatively replicate the ITE behavior and improve over a classical mean-field solution. The systems we consider in this work range from one- and two-dimensional lattice systems of various lattice geometries displaying short- and long-range interactions, to active spaces of molecular electronic structure Hamiltonians. In addition to the comparison of QITE and ITE, we explicitly show how imaginary time evolved fermionic Gaussian states can serve as initial states which can be efficiently computed on classical computers and efficiently implemented on quantum computers for generic spin Hamiltonians in arbitrary lattice geometries and dimensions, which can be of independent interest.

DOI: 10.1088/2399-6528/ade75c

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Abstract Most quantum algorithms designed to generate or probe properties of the ground state of a quantum many-body system require as input an initial state with a large overlap with the desired ground state. One approach for preparing such a ground state is Imaginary Time Evolution (ITE). Recent work by [Motta, M. , Sun, C. , Tan, A.T.K. et al (2020)] introduced an algorithm—which we will refer to as Quantum Imaginary Time Evolution (QITE)—that shows how ITE can be approximated by a sequence of unitary operators, making QITE potentially implementable on early fault-tolerant quantum computers. In this work, we provide a heuristic study of the capabilities of the QITE algorithm in approximating the ITE of lattice and molecular electronic structure Hamiltonians. We numerically study the performance of the QITE algorithm when provided with a good classical initial state for a large class of systems, some of which are of interest to industrial applications, and check if QITE is able to qualitatively replicate the ITE behavior and improve over a classical mean-field solution. The systems we consider in this work range from one- and two-dimensional lattice systems of various lattice geometries displaying short- and long-range interactions, to active spaces of molecular electronic structure Hamiltonians. In addition to the comparison of QITE and ITE, we explicitly show how imaginary time evolved fermionic Gaussian states can serve as initial states which can be efficiently computed on classical computers and efficiently implemented on quantum computers for generic spin Hamiltonians in arbitrary lattice geometries and dimensions, which can be of independent interest.

Efficiently preparing approximate ground states of large, strongly correlated systems on quantum hardware is challenging, and yet, nature is innately adept at this. This has motivated the study of thermodynamically inspired approaches to ground-state preparation that aim to replicate cooling processes via imaginary-time evolution. However, synthesizing quantum circuits that efficiently implement imaginary-time evolution is itself difficult, with prior proposals generally adopting heuristic variational approaches or using deep block encodings. Here, we use the insight that quantum imaginary-time evolution is a solution of Brockett's double-bracket flow and synthesize circuits that implement double-bracket flows coherently on the quantum computer. We prove that our double-bracket quantum imaginary-time evolution (DB-QITE) algorithm inherits the cooling guarantees of imaginary-time evolution. Concretely, each step is guaranteed to (i) decrease the energy of an initial approximate ground state by an amount proportional to the energy fluctuations of the initial state and (ii) increase the fidelity with the ground state. We provide gate counts for DB-QITE through numerical simulations in qrisp that demonstrate scenarios where DB-QITE outperforms quantum phase estimation. Thus, DB-QITE provides a means to systematically improve the approximation of a ground state using shallow circuits.

Many computationally hard problems can be encoded in quantum Hamiltonians. The solution to these problems is given by the ground states of these Hamiltonians. A state-of-the-art algorithm for finding the ground state of a Hamiltonian is the so-called Quantum Imaginary Time Evolution (QITE) which approximates imaginary time evolution by a unitary evolution that can be implemented in quantum hardware. In this paper, we review the original algorithm together with a comprehensive computer program, as well as, the variational version of it.

Quantum imaginary time evolution (QITE) is a recently proposed quantum-classical hybrid algorithm that is guaranteed to reach the lowest state of systems. In this study, we present several improvements on QITE, mainly focusing on molecular applications. We analyze the derivation of the underlying QITE equation order-by-order and suggest a modification that is theoretically well founded. Our results clearly indicate the soundness of the here-derived equation, enabling a better approximation of the imaginary time propagation by a unitary. We also discuss how to accurately estimate the norm of an imaginary-time-evolved state and applied it to excited-state calculations using the quantum Lanczos algorithm. Finally, we propose the folded-spectrum QITE scheme as a straightforward extension of QITE for general excited-state simulations. The effectiveness of all these developments is illustrated by simulations with or without noise effect, offering further insights into quantum algorithms for imaginary time evolution.

Abstract Imaginary-time evolution is fundamental for analyzing quantum many-body systems, with applications spanning quantum chemistry, condensed matter physics, and quantum field theory, yet classical simulation requires exponentially growing resources in both system size and evolution time. While quantum approaches reduce the system-size scaling, existing methods rely on heuristic techniques with measurement precision or success probability that deteriorates as evolution time increases. We present a quantum algorithm that prepares normalized imaginary-time evolved states using an adaptive normalization factor to maintain a stable success probability over long imaginary-time intervals. Our algorithm approximates the target state with error polynomially small in the inverse imaginary time using a polynomial number of elementary quantum gates and a single ancilla qubit, with success probability close to one. When the initial state has reasonable overlap with the ground state, this algorithm also achieves polynomial query complexity in the system size. To our knowledge, this is the first quantum algorithm for imaginary-time evolution with provably polynomial resource scaling in evolution time. Numerical experiments validate our theoretical analysis for evolution time up to 50, demonstrating the algorithm’s effectiveness for long-time evolution. Building on this technique, we further develop imaginary-time-evolution-based algorithms for ground-state-related problems and for simulating open quantum systems. These algorithms can reduce circuit depth in certain regimes compared with existing methods, at the expense of higher total query complexity, advancing the practical feasibility of quantum simulation on early fault-tolerant devices.

Quantum Imaginary-Time Evolution (QITE) is a powerful method for preparing ground states on quantum hardware. However, executing QITE has costly measurement budgets for general Hamiltonians. Both fidelity and computational cost are strongly dependent on the definition of suitable local domains and Hamiltonian partitions. In this work, we introduce the Multiple-Time QITE algorithm (MT-QITE). We show how using more than one imaginary time substantially improves the fidelity of the resulting ground state as well as the measurement overhead with respect to the previously published QITE algorithm, while preserving its deterministic character and its independence from ad hoc ansatze. Moreover, unlike QITE and other QITE-based algorithms, MT-QITE is parallelizable, and we show that even in Hamiltonians with non-local interactions, partitioning may entail a computational advantage.

There is increasing interest in quantum algorithms (QAs) that are based on the imaginary time evolution (ITE), a successful classical numerical approach to obtain ground states. However, most of the proposals so far require heavy postprocessing computational steps on a classical computer, such as solving linear equations. Here we provide an alternative approach to implement ITE. A key feature in our approach is the use of an orthogonal basis set: the propagated state is efficiently expressed in terms of orthogonal basis states at every step of the evolution. We argue that the number of basis states needed at those steps to achieve an accurate solution can be kept on the order of

n

, the number of qubits, by controlling the precision (number of significant digits) and the imaginary time increment. The number of quantum gates per imaginary time step is estimated to be polynomial in

n

. Additionally, while in many QAs the locality of the Hamiltonian is a key assumption, in our algorithm this restriction is not required. This characteristic of our algorithm renders it useful for studying highly nonlocal systems, such as the occupation-representation nuclear shell model. We illustrate our algorithm through numerical implementation on an IBM quantum simulator.