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Classical Algorithms for Constant Approximation of the Ground State Energy of Local Hamiltonians

Le Gall, François

Published Jan 1, 2025• 0 citations
Publisher

Abstract

We construct classical algorithms computing an approximation of the ground state energy of an arbitrary k-local Hamiltonian acting on n qubits. We first consider the setting where a good "guiding state" is available, which is the main setting where quantum algorithms are expected to achieve an exponential speedup over classical methods. We show that a constant approximation (i.e., an approximation with constant relative accuracy) of the ground state energy can be computed classically in poly (1/χ,n) time and poly(n) space, where χ denotes the overlap between the guiding state and the ground state (as in prior works in dequantization, we assume sample-and-query access to the guiding state). This gives a significant improvement over the recent classical algorithm by Gharibian and Le Gall (SICOMP 2023), and matches (up to a polynomial overhead) both the time and space complexities of quantum algorithms for constant approximation of the ground state energy. We also obtain classical algorithms for higher-precision approximation. For the setting where no guided state is given (i.e., the standard version of the local Hamiltonian problem), we obtain a classical algorithm computing a constant approximation of the ground state energy in 2^O(n) time and poly(n) space. To our knowledge, before this work it was unknown how to classically achieve these bounds simultaneously, even for constant approximation. We also discuss complexity-theoretic aspects of our results.

DOI
10.4230/lipics.esa.2025.73

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We construct classical algorithms computing an approximation of the ground state energy of an arbitrary k-local Hamiltonian acting on n qubits. We first consider the setting where a good "guiding state" is available, which is the main setting where quantum algorithms are expected to achieve an exponential speedup over classical methods. We show that a constant approximation (i.e., an approximation with constant relative accuracy) of the ground state energy can be computed classically in poly (1/χ,n) time and poly(n) space, where χ denotes the overlap between the guiding state and the ground state (as in prior works in dequantization, we assume sample-and-query access to the guiding state). This gives a significant improvement over the recent classical algorithm by Gharibian and Le Gall (SICOMP 2023), and matches (up to a polynomial overhead) both the time and space complexities of quantum algorithms for constant approximation of the ground state energy. We also obtain classical algorithms for higher-precision approximation. For the setting where no guided state is given (i.e., the standard version of the local Hamiltonian problem), we obtain a classical algorithm computing a constant approximation of the ground state energy in 2^O(n) time and poly(n) space. To our knowledge, before this work it was unknown how to classically achieve these bounds simultaneously, even for constant approximation. We also discuss complexity-theoretic aspects of our results.
We construct classical algorithms computing an approximation of the ground state energy of an arbitrary kkk-local Hamiltonian acting on nnn qubits. We first consider the setting where a good ``guiding state'' is available, which is the main setting where quantum algorithms are expected to achieve an exponential speedup over classical methods. We show that a constant approximation (i.e., an approximation with constant relative accuracy) of the ground state energy can be computed classically in poly(1/χ,n)\mathrm{poly}\left(1/χ,n\right)poly(1/χ,n) time and poly(n)\mathrm{poly}(n)poly(n) space, where χχχ denotes the overlap between the guiding state and the ground state (as in prior works in dequantization, we assume sample-and-query access to the guiding state). This gives a significant improvement over the recent classical algorithm by Gharibian and Le Gall (SICOMP 2023), and matches (up a to polynomial overhead) both the time and space complexities of quantum algorithms for constant approximation of the ground state energy. We also obtain classical algorithms for higher-precision approximation. For the setting where no guided state is given (i.e., the standard version of the local Hamiltonian problem), we obtain a classical algorithm computing a constant approximation of the ground state energy in 2O(n)2^{O(n)}2O(n) time and poly(n)\mathrm{poly}(n)poly(n) space. To our knowledge, before this work it was unknown how to classically achieve these bounds simultaneously, even for constant approximation. We also discuss complexity-theoretic aspects of our results.
Estimating the ground state energy of a local Hamiltonian is a central problem in quantum chemistry. In order to further investigate its complexity and the potential of quantum algorithms for quantum chemistry, Gharibian and Le Gall (STOC 2022) recently introduced the guided local Hamiltonian problem (GLH), which is a variant of the local Hamiltonian problem where an approximation of a ground state (which is called a guiding state) is given as an additional input. Gharibian and Le Gall showed quantum advantage (more precisely, BQP-completeness) for GLH with 6-local Hamiltonians when the guiding state has fidelity (inverse-polynomially) close to 1/2 with a ground state. In this paper, we optimally improve both the locality and the fidelity parameter: we show that the BQP-completeness persists even with 2-local Hamiltonians, and even when the guiding state has fidelity (inverse-polynomially) close to 1 with a ground state. Moreover, we show that the BQP-completeness also holds for 2-local physically motivated Hamiltonians on a 2D square lattice or a 2D triangular lattice. Beyond the hardness of estimating the ground state energy, we also show BQP-hardness persists when considering estimating energies of excited states of these Hamiltonians instead. Those make further steps towards establishing practical quantum advantage in quantum chemistry.
In the problem of ground-state energy estimation, one aims to estimate the smallest eigenvalue of a Hamiltonian, often given a guiding state, with some promised overlap γγγ with the ground space. The main approach to this problem is to simulate its evolution, and estimate the smallest (or equivalently, largest) eigenphase of the resulting unitary UUU. We give a quantum algorithm that estimates the largest eigenphase of a unitary UUU in this guided setting using a factor of log⁡1γ\log\frac{1}γlogγ1​ fewer queries to UUU than the previous best approach. The result matches an existing lower bound, and answers an open question from Mande and de Wolf. The algorithm is based on transducers, which often allow composition of quantum algorithms without overhead from error reduction.
Estimating the ground state energy of a local Hamiltonian is a central problem in quantum chemistry. In order to further investigate its complexity and the potential of quantum algorithms for quantum chemistry, Gharibian and Le Gall (STOC 2022) recently introduced the guided local Hamiltonian problem (GLH), which is a variant of the local Hamiltonian problem where an approximation of a ground state (which is called a guiding state) is given as an additional input. Gharibian and Le Gall showed quantum advantage (more precisely, BQP-completeness) for GLH with 666-local Hamiltonians when the guiding state has fidelity (inverse-polynomially) close to 1/21/21/2 with a ground state. In this paper, we optimally improve both the locality and the fidelity parameter: we show that the BQP-completeness persists even with 2-local Hamiltonians, and even when the guiding state has fidelity (inverse-polynomially) close to 1 with a ground state. Moreover, we show that the BQP-completeness also holds for 2-local physically motivated Hamiltonians on a 2D square lattice or a 2D triangular lattice. Beyond the hardness of estimating the ground state energy, we also show BQP-hardness persists when considering estimating energies of excited states of these Hamiltonians instead. Those make further steps towards establishing practical quantum advantage in quantum chemistry.
The ground state energy and the free energy of Quantum Local Hamiltonians are fundamental quantities in quantum many-body physics, however, it is QMA-Hard to estimate them in general. In this paper, we develop new techniques to find classical, additive error product-state approximations for these quantities on certain families of Quantum kkk-Local Hamiltonians. Namely, those which are either dense, have low threshold rank, or are defined on a sparse graph that excludes a fixed minor, building on the methods and the systems studied by Brandão and Harrow, Gharibian and Kempe, and Bansal, Bravyi and Terhal. We present two main technical contributions. First, we discuss a connection between product-state approximations of local Hamiltonians and combinatorial graph property testing. We develop a series of weak Szemerédi regularity lemmas for kkk-local Hamiltonians, built on those of Frieze and Kannan and others. We use them to develop constant time sampling algorithms, and to characterize the `vertex sample complexity' of the Local Hamiltonian problem, in an analog to a classical result by Alon, de la Vega, Kannan and Karpinski. Second, we build on the information-theoretic product-state approximation techniques by Brandão and Harrow, extending their results to the free energy and to an asymmetric graph setting. We leverage this structure to define families of algorithms for the free energy at low temperatures, and new algorithms for certain sparse graph families.
Low-energy estimation and state preparation for general kkk-local Hamiltonians are fundamental challenges in quantum complexity theory. For constant relative accuracy, Buhrman et al. (PRL 2025) recently broke the natural Grover bound O(2n/2)O(2^{n/2})O(2n/2), where nnn denotes the number of qubits, for both problems. In this paper, for any sufficiently small parameter d≥0d\ge 0d≥0, we present an even faster quantum algorithm that outputs a quantum state with energy bounded by the minimum energy over all depth-ddd states (i.e., states obtained by applying a depth-ddd circuit to the all-zero state), together with an estimate of this energy. For the class of Hamiltonians with depth-ddd ground states, our algorithm furthermore achieves exactly the same energy guarantees as Buhrman et al. Our results also provide insight into the distinction between strongly entangled states and those admitting efficient classical descriptions.