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Communications Chemistry

Adiabatic state preparation of correlated wave functions with nonlinear scheduling functions and broken-symmetry wave functions

Kenji Sugisaki, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi, Takeji Takui

Published Jul 25, 2022• 20 citations
Publisher

Abstract

Abstract Adiabatic state preparation (ASP) can generate the correlated wave function by simulating the time evolution of wave function under the time-dependent Hamiltonian that interpolates the Fock operator and the full electronic Hamiltonian. However, ASP is inherently unsuitable for studying strongly correlated systems, and furthermore practical computational conditions for ASP are unknown. In quest for the suitable computational conditions for practical applications of ASP, we performed numerical simulations of ASP in the potential energy curves of N2, BeH2, and in the C2v quasi-reaction pathway of the Be atom insertion to the H2 molecule, examining the effect of nonlinear scheduling functions and the ASP with broken-symmetry wave functions with the S2 operator as the penalty term, contributing to practical applications of quantum computing to quantum chemistry. Eventually, computational guidelines to generate the correlated wave functions having the square overlap with the complete-active space self-consistent field wave function close to unity are discussed.

DOI
10.1038/s42004-022-00701-8

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Abstract Adiabatic state preparation (ASP) can generate the correlated wave function by simulating the time evolution of wave function under the time-dependent Hamiltonian that interpolates the Fock operator and the full electronic Hamiltonian. However, ASP is inherently unsuitable for studying strongly correlated systems, and furthermore practical computational conditions for ASP are unknown. In quest for the suitable computational conditions for practical applications of ASP, we performed numerical simulations of ASP in the potential energy curves of N2, BeH2, and in the C2v quasi-reaction pathway of the Be atom insertion to the H2 molecule, examining the effect of nonlinear scheduling functions and the ASP with broken-symmetry wave functions with the S2 operator as the penalty term, contributing to practical applications of quantum computing to quantum chemistry. Eventually, computational guidelines to generate the correlated wave functions having the square overlap with the complete-active space self-consistent field wave function close to unity are discussed.
Quantum computation promises to provide substantial speedups in many practical applications with a particularly exciting one being the simulation of quantum many-body systems. Adiabatic state preparation (ASP) is one way that quantum computers could recreate and simulate the ground state of a physical system. In this paper, we explore a novel approach for classically simulating the time dynamics of ASP with high accuracy and with only modest computational resources via an adaptive sampling configuration interaction scheme for truncating the Hilbert space to only the most important determinants. We verify that this truncation introduces negligible error and use this new approach to simulate ASP for sets of small molecular systems and Hubbard models. Furthermore, we examine two approaches to speeding up ASP when performed on quantum hardware: (i) using the complete active space configuration interaction (CASCI) wave function instead of the Hartree-Fock initial state and (ii) a nonlinear interpolation between the initial and target Hamiltonians. We find that starting with a CASCI wave function with a limited active space yields substantial speedups for many of the systems examined, while nonlinear interpolation does not. In additional, we observe interesting trends in the minimum gap location (based on the initial state) as well as how state preparation time can depend on certain molecular properties, such as the number of valence electrons. Importantly, we find that the required state preparation times do not show an immediate exponential wall that would preclude an efficient run of ASP on actual hardware.
Adiabatic quantum computing is a powerful framework for state preparation, while its evolution time often scales quadratically in the inverse Hamiltonian spectral gap, leading to sub-optimal computational complexity. In this work, we introduce a nonlinear adaptive strategy for finding the time scheduling function, and show that the gap dependence can be quadratically improved to be inverse linear for a wide range of systems under a mild gap measure condition. Through variational analysis, we further demonstrate the optimality of our schedule for systems with linear gap and the partial optimality for general systems, while we also rigorously show that the commonly used linear schedule is never optimal.
Eigenstate preparation is ubiquitous in quantum computing, and a standard approach for generating the lowest-energy states of a given system is by employing adiabatic state preparation (ASP). In the present work, we investigate a variational method for determining the optimal scheduling procedure within the context of ASP. In the absence of quantum error correction, running a quantum device for any meaningful amount of time causes a system to become susceptible to the loss of relevant information. Therefore, if accurate quantum states are to be successfully generated, it is crucial to find techniques that shorten the time of individual runs during iterations of annealing. We demonstrate our variational method toward this end by investigating the hydrogen and P4 molecules, as well as the Ising model problem on a two-dimensional triangular lattice. In both cases, the time required for one iteration to produce accurate results is reduced by several orders of magnitude in comparison to what is achievable via standard ASP. The significant shortening of the required time is achieved by using excited states partially during ASP. As a result, the required quantum coherence time to perform such a calculation on a quantum device becomes much less stringent with the implementation of this algorithm. In addition, our variational method is found to exhibit resilience against control errors, which are commonly encountered within the realm of quantum computing.
Despite its simplicity and strong theoretical guarantees, adiabatic state preparation has received considerably less interest than variational approaches for the preparation of low-energy electronic structure states. Two major reasons for this are the large number of gates required for Trotterizing time-dependent electronic structure Hamiltonians, as well as discretization errors heating the state. We show that a recently proposed randomized algorithm [E. Granet and H. Dreyer, npj Quantum Inf. 10, 82 (2024)], which implements exact adiabatic evolution without heating and with far fewer gates than Trotterization, can overcome this problem. We develop three methods for measuring the energy of the prepared state in an efficient and noise-resilient manner, yielding chemically accurate results on a four-qubit molecule in the presence of realistic gate noise, without the need for error mitigation. These findings suggest that adiabatic approaches to state preparation could play a key role in quantum chemistry simulations both in the era of noisy as well as error-corrected quantum computers.
A variety of quantum computing algorithms exist for the preparation of approximate Hamiltonian ground states. A natural and important question is how these ground-state approximations can be further improved using adiabatic state preparation. Here, we present a heuristic method to carry out adiabatic state preparation starting from a generic initial wavefunction. Given a quantum circuit that prepares the initial wavefunction, and a target Hamiltonian for which one wishes to prepare the ground state, we present an algorithm to construct an adiabatic path between these two states. This method works by approximating a parent Hamiltonian for the initial wavefunction, and the quality of this approximation can be can be checked prior to running the ASP algorithm. We apply this technique to simulate the ground state of water and the lowest-lying multireference singlet state of methylene, using various initial wavefunctions as the starting point of the adiabatic path.