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arXiv:2505.19906

Ab initio many-fermion structure calculations on a quantum computer

Weijie Du, Yang-Guang Yang, Zixin Liu, Chao Yang, James P. Vary

Published May 26, 2025• 0 citations
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Abstract

To overcome the limitations of existing algorithms for solving self-bound quantum many-body problems -- such as those encountered in nuclear and particle physics -- that access only a restricted subset of energy levels and provide limited structural information, we introduce and demonstrate a novel quantum-classical approach capable of resolving the complete bound-state spectrum. This method also provides the total angular momentum $J$ associated with each eigenstate. Our approach is based on expressing the Hamiltonian in second-quantized form within a novel input model combined with a scan scheme, enabling broad applicability to configuration-interaction calculations across diverse fields. We apply this hybrid method to compute, for the first time, the bound-state spectrum together with corresponding $J$ values of ${^{20}O}$ using a realistic strong-interaction Hamiltonian. Our approach applies to hadron spectra and $J$ values solved in the relativistic Basis Light-Front Quantization approach.

DOI
10.48550/arxiv.2505.19906

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To overcome the limitations of existing algorithms for solving self-bound quantum many-body problems -- such as those encountered in nuclear and particle physics -- that access only a restricted subset of energy levels and provide limited structural information, we introduce and demonstrate a novel quantum-classical approach capable of resolving the complete bound-state spectrum. This method also provides the total angular momentum JJJ associated with each eigenstate. Our approach is based on expressing the Hamiltonian in second-quantized form within a novel input model combined with a scan scheme, enabling broad applicability to configuration-interaction calculations across diverse fields. We apply this hybrid method to compute, for the first time, the bound-state spectrum together with corresponding JJJ values of 20O{^{20}O}20O using a realistic strong-interaction Hamiltonian. Our approach applies to hadron spectra and JJJ values solved in the relativistic Basis Light-Front Quantization approach.
Quantum computing has demonstrated the potential to revolutionize our understanding of nuclear, atomic, and molecular structure by obtaining forefront solutions in nonrelativistic quantum many-body theory. In this work, we show that quantum computing can be used to solve for the structure of hadrons, governed by strongly interacting relativistic quantum field theory. Following our previous work on light unflavored mesons as a relativistic bound-state problem within the nonperturbative Hamiltonian formalism, we present the numerical calculations on simulated quantum devices using the basis light-front quantization approach. We implement and compare the variational quantum eigensolver and the subspace-search variational quantum eigensolver to find the low-lying mass spectrum of the light meson system and its corresponding light-front wave functions as quantum states from ideal simulators, noisy simulators, and IBM quantum computers. Based on obtained quantum states, we evaluate the meson decay constants and parton distribution functions directly on the quantum circuits. Our calculations on the quantum computers and simulators are in reasonable agreement with accurate numerical solutions solved on classical computers when noises are moderately small, and our overall results are comparable with the available experimental data.
Response functions are key observables for probing the structure and dynamics of many-body systems. We introduce and demonstrate a quantum-classical framework for computing response functions of general many-fermion systems that also provides the full bound-state spectrum. The framework employs the Lorentz integral transform and a new Hamiltonian input scheme that enables practical and scalable circuit constructions for general many-fermion Hamiltonians. Within this framework, we develop a hybrid strategy to evaluate the Lorentz integral and propose three protocols to extract response functions and bound-state structural information. As a demonstration, we apply the method to 19O{}^{19}\mathrm{O}19O with realistic internucleon interactions, computing both the bound-state spectrum and the response function. We envision that our approach will open new avenues for exploring the structure and dynamics of a broad class of many-body systems across diverse fields.
Response functions are key observables for probing the structure and dynamics of many-body systems. We present and demonstrate a quantum-classical computational framework for computing response functions of general many-fermion systems that also provides the full bound-state spectrum. The framework employs the Lorentz integral transform and a recently developed Hamiltonian input scheme that enables practical and scalable circuit constructions for general many-fermion Hamiltonians. Within this framework, we evaluate the Lorentz integral and propose three protocols to extract response functions and bound-state structural information. We apply the method to 19 O with realistic internucleon interactions, computing both the bound-state spectrum and the response function. This demonstration indicates opportunities for exploring the structure and dynamics of a broad class of many-body systems across diverse fields.
We present a novel input scheme for general second-quantized Hamiltonians of relativistic or non-relativistic many-fermion systems. This input scheme incorporates the fermionic anticommutation relations, particle number variations, and respects the symmetries of the Hamiltonian. Based on our input scheme, we propose a hybrid quantum-classical framework for spectral calculations on future quantum hardwares. We provide explicit circuit designs and the associated gate cost. We demonstrate our hybrid framework by solving the low-lying spectra of 42 Ca and 46 Ca. Our input scheme provides new pathways to solving the spectra and dynamics of the relativistic and nonrelativistic many-fermion systems via first-principles approaches.
We present a quantum algorithm for simulation of quantum field theory in the light-front formulation and demonstrate how existing quantum devices can be used to study the structure of bound states in relativistic nuclear physics. Specifically, we apply the Variational Quantum Eigensolver algorithm to find the ground state of the light-front Hamiltonian obtained within the Basis Light-Front Quantization (BLFQ) framework. The BLFQ formulation of quantum field theory allows one to readily import techniques developed for digital quantum simulation of quantum chemistry. This provides a method that can be scaled up to simulation of full, relativistic quantum field theories in the quantum advantage regime. As an illustration, we calculate the mass, mass radius, decay constant, electromagnetic form factor, and charge radius of the pion on the IBM Vigo chip. This is the first time that the light-front approach to quantum field theory has been used to enable simulation of a real physical system on a quantum computer.
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from a standard band-structure calculation for an effective one-particle Hamiltonian approximately describing the material of interest. This yields a suitable set of one-particle basis functions, from which well localized Wannier functions can be constructed using a method proposed by Marzari and Vanderbilt. Within this (minimal) basis of localized Wannier functions the matrix elements of the non-interacting (one-particle) Hamiltonian as well as the Coulomb matrix elements can be calculated. The result is a many-body Hamiltonian in second quantization with parameters determined from first principles calculations for the material of interest. The Hamiltonian is in the form of a multi-band Hamiltonian in second quantization (a kind of extended, multi-band Hubbard model) such that all the standard many-body methods can be applied. We explicitly show how this approach can be solved in the simplest many-body approximation, the mean-field Hartree-Fock approximation (HFA), which takes into account exact exchange and corrects for self-interaction effects.