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Quantum Simulation Quantum Chemistry

Quantum matrix arithmetics with Hamiltonian evolution

arXiv
Authors: Christopher Kang, Yuan Su

Year

2025

Paper ID

51694

Status

Preprint

Abstract Read

~2 min

Abstract Words

256

Citations

N/A

Abstract

The efficient implementation of matrix arithmetic operations underpins the speedups of many quantum algorithms. We develop a suite of methods to perform matrix arithmetics - with the result encoded in the off-diagonal blocks of a Hamiltonian - using Hamiltonian evolutions of input operators. We show how to maintain this textit{Hamiltonian block encoding}, so that matrix operations can be composed one after another, and the entire quantum computation takes leq 2 ancilla qubits. We achieve this for matrix multiplication, matrix addition, matrix inversion, Hermitian conjugation, fractional scaling, integer scaling, complex phase scaling, as well as singular value transformation for both odd and even polynomials. We also present an overlap estimation algorithm to extract classical properties of Hamiltonian block encoded operators, analogous to the well known Hadmard test, at no extra cost of qubit. Our Hamiltonian matrix multiplication uses the Lie group commutator product formula and its higher-order generalizations due to Childs and Wiebe. Our Hamiltonian singular value transformation employs a dominated polynomial approximation, where the approximation holds within the domain of interest, while the constructed polynomial is upper bounded by the target function over the entire unit interval. We describe a circuit for simulating a class of sum-of-squares Hamiltonians, attaining a commutator scaling in step count, while leveraging the power of matrix arithmetics to reduce the cost of each simulation step. In particular, we apply this to the doubly factorized tensor hypercontracted Hamiltonians from recent studies of quantum chemistry, obtaining further improvements for initial states with a fixed number of particles. We achieve this with 1 ancilla qubit.

Why This Paper Matters

  • This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
  • It adds a 2025 reference point for readers tracking recent quantum research.
  • The efficient implementation of matrix arithmetic operations underpins the speedups of many quantum algorithms.

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