Guang Hao Low

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. We analyze the performance of SOSSA on 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. We then apply SOSSA to electronic structure problems in quantum chemistry, yielding 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 CO2-fixation catalyst.

We present a quantum algorithm for simulating the time evolution generated by any bounded, time-dependent operator $-A$ with non-positive logarithmic norm, thereby serving as a natural generalization of the Hamiltonian simulation problem. Our method generalizes the recent Linear-Combination-of-Hamiltonian-Simulation (LCHS) framework. In instances where $A$ is time-independent, we provide a block-encoding of the evolution operator $e^{-At}$ with $\mathcal{O}\big(t\log\frac{1}{\epsilon})$ queries to the block-encoding oracle for $A$. We also show how the normalized evolved state can be prepared with $\mathcal{O}(1/\|e^{-At}\ket{\vec{u}_0}\|)$ queries to the oracle that prepares the normalized initial state $\ket{\vec{u}_0}$. These complexities are optimal in all parameters and improve the error scaling over prior results. Furthermore, we show that any improvement of our approach exceeding a constant factor of approximately 3 is infeasible. For general time-dependent operators $A$, we also prove that a uniform trapezoidal rule on our LCHS construction yields exponential convergence, leading to simplified quantum circuits with improved gate complexity compared to prior nonuniform-quadrature methods.

Abstract The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change computational chemistry and materials science, areas in which strong electron correlations present severe hurdles for traditional electronic structure methods. Here, we present a state-of-the-art analysis of accurate energy measurements on a quantum computer for computational catalysis, using improved quantum algorithms with more than an order of magnitude improvement over the best previous algorithms. As a prototypical example of local catalytic chemical reactivity we consider the case of a ruthenium catalyst that can bind, activate, and transform carbon dioxide to the high-value chemical methanol. We aim at accurate resource estimates for the quantum computing steps required for assessing the electronic energy of key intermediates and transition states of its catalytic cycle. In particular, we present new quantum algorithms for double-factorized representations of the four-index integrals that can significantly reduce the computational cost over previous algorithms, and we discuss the challenges of increasing active space sizes to accurately deal with dynamical correlations. We address the requirements for future quantum hardware in order to make a universal quantum computer a successful and reliable tool for quantum computing enhanced computational materials science and chemistry, and identify open questions for further research.