Rolando D. Somma

We present sum-of-squares spectral amplification (SOSSA), a framework for improving quantum simulation relevant to low-energy problems. We show how SOSSA can be applied to problems like energy and phase estimation and provide fast quantum algorithms for these problems that significantly improve over prior art. To illustrate the power of SOSSA in applications, we consider the Sachdev-Ye-Kitaev model, a representative strongly correlated system, and demonstrate asymptotic speedups over generic simulation methods by a factor of the square root of the system size. Our results reinforce those observed in [G. H. Low , ], where SOSSA was used to achieve state-of-the-art gate costs for phase estimation of real-world quantum chemistry systems.

The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block encodings of the Hamiltonian. A natural challenge of these methods is the degree to which block-encoding costs can be reduced. We address this challenge through the technique of spectral amplification, which magnifies the spectrum of the low-energy states of Hamiltonians that can be expressed as sums of squares. Spectral amplification enables estimating ground-state energies with significantly improved cost scaling in the block encoding normalization factor Λ to just 2 Λ E gap , where E gap ≪ Λ is the lowest energy of the sum-of-squares Hamiltonian. To achieve this, we show that sum-of-squares representations of the electronic structure Hamiltonian are efficiently computable by a family of classical simulation techniques that approximate the ground-state energy from below. In order to further optimize, we also develop a novel factorization that provides a trade-off between the two leading Coulomb integral factorization schemes—namely, double factorization and tensor hypercontraction—that when combined with spectral amplification yields a factor of 4 to 195 speedup over the state of the art in ground-state energy estimation for models of iron-sulfur complexes and a CO 2 -fixation catalyst.

Simulating quantum dynamics is one of the most important applications of quantum computers. Traditional approaches for quantum simulation involve preparing the full evolved state of the system and then measuring some physical quantity. Here, we present a different and novel approach to quantum simulation that uses a compressed quantum state that we call the “shadow state”. The amplitudes of this shadow state are proportional to the time-dependent expectations of a specific set of operators of interest, and it evolves according to its own Schrödinger equation. This evolution can be simulated on a quantum computer efficiently under broad conditions. Applications of this approach to quantum simulation problems include simulating the dynamics of exponentially large systems of free fermions or free bosons, the latter example recovering a recent algorithm for simulating exponentially many classical harmonic oscillators. These simulations are hard for classical methods and also for traditional quantum approaches, as preparing the full states would require exponential resources. Shadow Hamiltonian simulation can also be extended to simulate expectations of more complex operators such as two-time correlators or Green’s functions, and to study the evolution of operators themselves in the Heisenberg picture.

We study the problem of simulating the dynamics of spin systems when the initial state is supported on a subspace of low energy of a HamiltonianH. This is a central problem in physics with vast applications in many-body systems and beyond, where the interesting physics takes place in the low-energy sector. We analyze error bounds induced by product formulas that approximate the evolution operator and show that these bounds depend on an effective low-energy norm ofH. We find improvements over the best previous complexities of product formulas that apply to the general case, and these improvements are more significant for long evolution times that scale with the system size and/or small approximation errors. To obtain these improvements, we prove exponentially decaying upper bounds on the leakage to high-energy subspaces due to the product formula. Our results provide a path to a systematic study of Hamiltonian simulation at low energies, which will be required to push quantum simulation closer to reality.

The U.S. Department of Energy's Office of Scientific and Technical Information