Fast quantum simulation of electronic structure by spectrum amplification

Guang Hao Low, Robbie King, Dominic W. Berry, Qiushi Han, A. Eugene DePrince III, Alec White, Ryan Babbush, Rolando D. Somma, Nicholas C. Rubin (Feb 25 2025).

Abstract: 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 spectrum amplification, which magnifies the spectrum of the low-energy states of Hamiltonians that can be expressed as sums of squares. Spectrum amplification enables estimating ground-state energies with significantly improved cost scaling in the block encoding normalization factor $\Lambda$ to just $\sqrt{2\Lambda E_{\text{gap}}}$, where $E_{\text{gap}} \ll \Lambda$ 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 spectrum 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.

Arxiv: https://arxiv.org/abs/2502.15882