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arXiv:2411.05120

On the Computational Complexity of Schrödinger Operators

Yufan Zheng, Jiaqi Leng, Yizhou Liu, Xiaodi Wu

Published Nov 7, 2024• 1 citation
arXivHTMLPDF

Abstract

We study computational problems related to the Schrödinger operator $H = -Δ+ V$ in the real space under the condition that (i) the potential function $V$ is smooth and has its value and derivative bounded within some polynomial of $n$ and (ii) $V$ only consists of $O(1)$-body interactions. We prove that (i) simulating the dynamics generated by the Schrödinger operator implements universal quantum computation, i.e., it is BQP-hard, and (ii) estimating the ground energy of the Schrödinger operator is as hard as estimating that of local Hamiltonians with no sign problem (a.k.a. stoquastic Hamiltonians), i.e., it is StoqMA-complete. This result is particularly intriguing because the ground energy problem for general bosonic Hamiltonians is known to be QMA-hard and it is widely believed that $\texttt{StoqMA}\varsubsetneq \texttt{QMA}$.

DOI
10.48550/arxiv.2411.05120

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We study computational problems related to the Schrödinger operator H=−Δ+VH = -Δ+ VH=−Δ+V in the real space under the condition that (i) the potential function VVV is smooth and has its value and derivative bounded within some polynomial of nnn and (ii) VVV only consists of O(1)O(1)O(1)-body interactions. We prove that (i) simulating the dynamics generated by the Schrödinger operator implements universal quantum computation, i.e., it is BQP-hard, and (ii) estimating the ground energy of the Schrödinger operator is as hard as estimating that of local Hamiltonians with no sign problem (a.k.a. stoquastic Hamiltonians), i.e., it is StoqMA-complete. This result is particularly intriguing because the ground energy problem for general bosonic Hamiltonians is known to be QMA-hard and it is widely believed that StoqMA⊊QMA\texttt{StoqMA}\varsubsetneq \texttt{QMA}StoqMAQMA.
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Quantum computing involving physical systems with continuous degrees of freedom, such as the quantum states of light, has recently attracted significant interest. However, a well-defined quantum complexity theory for these bosonic computations over infinite-dimensional Hilbert spaces is missing. In this work, we lay foundations for such a research program. We introduce natural complexity classes and problems based on bosonic generalizations of BQP, the local Hamiltonian problem, and QMA. We uncover several relationships and subtle differences between standard Boolean classical and discrete variable quantum complexity classes and identify outstanding open problems. In particular: 1. We show that the power of quadratic (Gaussian) quantum dynamics is equivalent to the class BQL. More generally, we define classes of continuous-variable quantum polynomial time computations with a bounded probability of error based on higher-degree gates. Due to the infinite dimensional Hilbert space, it is not a priori clear whether a decidable upper bound can be obtained for these classes. We identify complete problems for these classes and demonstrate a BQP lower and EXPSPACE upper bound. We further show that the problem of computing expectation values of polynomial bosonic observables is in PSPACE. 2. We prove that the problem of deciding the boundedness of the spectrum of a bosonic Hamiltonian is co-NP-hard. Furthermore, we show that the problem of finding the minimum energy of a bosonic Hamiltonian critically depends on the non-Gaussian stellar rank of the family of energy-constrained states one optimizes over: for constant stellar rank, it is NP-complete; for polynomially-bounded rank, it is in QMA; for unbounded rank, it is undecidable.
The computational complexity of simulating the dynamics of physical quantum systems is a central question at the interface of quantum physics and computer science. In this work, we address this question for the simulation of exponentially large bosonic Hamiltonians with quadratic interactions. We present two results: First, we introduce a broad class of quadratic bosonic problems for which we prove that they are BQP-complete. Importantly, this class includes two known BQP-complete problems as special cases: Classical oscillator networks and continuous-time quantum walks. Second, we show that extending the aforementioned class to even more general quadratic Hamiltonians results in a PostBQP-complete problem, which constitutes a jump in the complexity of simulating large quantum systems on a quantum computer, as well as in the difference in complexity between their simulation on classical and quantum computers.
We study the computational complexity of estimating the normalized trace 2−nTr[f(A)]2^{-n}\mathrm{Tr}[f(A)]2−nTr[f(A)] for a log-local Hamiltonian AAA acting on nnn qubits. This problem arises naturally in the DQC1 model, yet its complexity is only understood for a limited class of functions f(x)f(x)f(x). We show that if f(x)f(x)f(x) is a continuous function with approximate degree Ω(poly(n))Ω(\mathrm{poly}(n))Ω(poly(n)), then estimating 2−nTr[f(A)]2^{-n}\mathrm{Tr}[f(A)]2−nTr[f(A)] up to constant additive error is DQC1-complete, under a technical condition on the polynomial approximation error of f(x)f(x)f(x). This condition holds for a broad class of functions, including exponentials, trigonometric functions, logarithms, and inverse-type functions. We further prove that when AAA is sparse, the classical query complexity of this problem is exponential in the approximate degree. Together, these results identify the approximate degree as the key parameter governing the complexity of normalized trace estimation: it characterizes both the quantum complexity (via efficient DQC1 algorithms) and the classical hardness, yielding an exponential quantum-classical separation. Our proof develops a unified framework that cleanly combines circuit-to-Hamiltonian constructions, periodic Jacobi operators, and tools from polynomial approximation theory, including the Chebyshev equioscillation theorem.
Quantum impurity models are paradigmatic models of interacting quantum matter, as well as key computational primitives for modern electronic-structure methods. They describe a small subsystem of interacting fermions coupled to a large, noninteracting bath. We perform a comprehensive study of the computational complexity of simulating impurity models, delineating the boundary between classical and quantum tractability for this class of problems. Our main finding is that static properties of quantum impurity models can be calculated efficiently on a classical computer. Specifically, we give classical algorithms that (1) estimate the ground-state energy to additive precision δδδ in time poly(n,δ−1)\mathrm{poly}(n,δ^{-1})poly(n,δ−1), and (2) estimate the partition function at inverse temperature βββ to relative precision δδδ in time poly(n,β,δ−1)\mathrm{poly}(n,β,δ^{-1})poly(n,β,δ−1), where nnn is the system size. These results improve the previous best-known complexity for ground-state energy estimation from quasipolynomial to polynomial time, while establishing for the first time rigorous polynomial-time guarantees for simulating impurity models in thermal equilibrium. On the other hand, we find that simulating dynamical properties of impurity models is hard for classical computers but easy on a quantum computer. As a canonical example, we show that computing their nonequilibrium Green's functions captures the full power of quantum computation, even at finite temperature. Taken together, our results rule out superpolynomial quantum speedups for computing static properties, but provide an avenue for quantum advantage in simulating impurity physics out of equilibrium.