Hybrid algorithm for the time-dependent Hartree–Fock method using the Yang–Baxter equation on quantum computers *

Gulania, Sahil; Gray, Stephen K.; Alexeev, Yuri; Peng, Bo; Govind, Niranjan

doi:10.1088/2516-1075/ad839b

Title: Hybrid algorithm for the time-dependent Hartree–Fock method using the Yang–Baxter equation on quantum computers ^*

Journal Article · 14 November 2024 · Electronic Structure

DOI: https://doi.org/10.1088/2516-1075/ad839b · OSTI ID:2477481

; Gray, Stephen K.; Alexeev, Yuri;

; Govind, Niranjan

Abstract The time-dependent Hartree–Fock (TDHF) method is an approach to simulate the mean field dynamics of electrons within the assumption that the electrons move independently in their self-consistent average field and within the space of single Slater determinants. One of the major advantages of performing time dynamics within Hartree–Fock theory is the free fermionic nature of the problem, which makes TDHF classically simulatable in polynomial time. Here, we present a hybrid TDHF implementation for quantum computers. This quantum circuit grows with time; but with our recent work on circuit compression via the Yang–Baxter equation (YBE), the resulting circuit is constant depth. This study provides a new way to simulate TDHF with the aid of a quantum device as well as provides a new direction for the application of YBE symmetry in quantum chemistry simulations.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2477481

Journal Information:: Electronic Structure, Journal Name: Electronic Structure Journal Issue: 4 Vol. 6; ISSN 2516-1075

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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