Quantum computers have the potential for a significant speedup of molecular computations. However, existing algorithms have limitations; quantum phase estimation (QPE) is intractable on current hardware while variational quantum eigensolvers (VQE) are dependent upon approximate wave functions without guaranteed convergence. In this paper we present an algorithm that yields verifiably exact solutions of the many-electron Schr\"odinger equation. Rather than solve the Schr\"odinger equation directly, we solve its contraction over all electrons except two, known as the contracted Schr\"odinger equation (CSE). The CSE generates a wave-function Ansatz, constructed from an iterative product of nonunitary two-body transformations, whose energy gradient with respect to the two-body operator of the current iteration vanishes if and only if the CSE is satisfied. Because the CSE implies the Schr\"odinger equation, the two-electron Ansatz provides a verifiably exact Ansatz for solving the many-electron Schr\"odinger equation. The exactness property contrasts with that of Ans\"atze built from the product of unitary two-body transformations where the gradient---the residual of the anti-Hermitian part of the CSE (ACSE)---can vanish without implying a solution of the Schr\"odinger equation. We demonstrate the algorithm on both simulators and noisy quantum computers with ${\mathrm{H}}_{2}$ dissociation and the rectangle-to-square transition in ${\mathrm{H}}_{4}$ .Quantum computers have the potential for a significant speedup of molecular computations. However, existing algorithms have limitations; quantum phase estimation (QPE) is intractable on current hardware while variational quantum eigensolvers (VQE) are dependent upon approximate wave functions without guaranteed convergence. In this paper we present an algorithm that yields verifiably exact solutions of the many-electron Schr\"odinger equation. Rather than solve the Schr\"odinger equation directly, we solve its contraction over all electrons except two, known as the contracted Schr\"odinger equation (CSE). The CSE generates a wave-function Ansatz, constructed from an iterative product of nonunitary two-body transformations, whose energy gradient with respect to the two-body operator of the current iteration vanishes if and only if the CSE is satisfied. Because the CSE implies the Schr\"odinger equation, the two-electron Ansatz provides a verifiably exact Ansatz for solving the many-electron Schr\"odinger equation. The exactness property contrasts with that of Ans\"atze built from the product of unitary two-body transformations where the gradient---the residual of the anti-Hermitian part of the CSE (ACSE)---can vanish without implying a solution of the Schr\"odinger equation. We demonstrate the algorithm on both simulators and noisy quantum computers with ${\mathrm{H}}_{2}$ dissociation and the rectangle-to-square transition in ${\mathrm{H}}_{4}$.

arXiv:2303.00758Physical Review AFeb 5, 202418 citations

Many-body Schroedinger equation in the collective variables

A.K. Petrauskas, L.Yu. Sabalyauskas

Oct 1, 19740 citations

Solution of the Schrödinger Equation for Many-Particle Systems

A. P. Machil'skii

SPhDMay 1, 19690 citations

Quantum Lattice-Gas Models for the Many-Body Schrödinger Equation

Bruce M. Boghosian, Washington Taylor

A general class of discrete unitary models are described whose behavior in the continuum limit corresponds to a many-body Schrodinger equation. On a quantum computer, these models could be used to simulate quantum many-body systems with an exponential speedup over analogous simulations on classical computers. On a classical computer, these models give an explicitly unitary and local prescription for discretizing the Schrodinger equation. It is shown that models of this type can be constructed for an arbitrary number of particles moving in an arbitrary number of dimensions with an arbitrary interparticle interaction.A general class of discrete unitary models are described whose behavior in the continuum limit corresponds to a many-body Schrodinger equation. On a quantum computer, these models could be used to simulate quantum many-body systems with an exponential speedup over analogous simulations on classical computers. On a classical computer, these models give an explicitly unitary and local prescription for discretizing the Schrodinger equation. It is shown that models of this type can be constructed for an arbitrary number of particles moving in an arbitrary number of dimensions with an arbitrary interparticle interaction.

Jan 14, 199731 citations

Quantum Lattice-Gas Models for the Many-Body Schrödinger Equation

Bruce M. Boghosian, Washington Taylor

A general class of discrete unitary models are described whose behavior in the continuum limit corresponds to a many-body Schrödinger equation. On a quantum computer, these models could be used to simulate quantum many-body systems with an exponential speedup over analogous simulations on classical computers. On a classical computer, these models give an explicitly unitary and local prescription for discretizing the Schrödinger equation. It is shown that models of this type can be constructed for an arbitrary number of particles moving in an arbitrary number of dimensions with an arbitrary interparticle interaction.A general class of discrete unitary models are described whose behavior in the continuum limit corresponds to a many-body Schrödinger equation. On a quantum computer, these models could be used to simulate quantum many-body systems with an exponential speedup over analogous simulations on classical computers. On a classical computer, these models give an explicitly unitary and local prescription for discretizing the Schrödinger equation. It is shown that models of this type can be constructed for an arbitrary number of particles moving in an arbitrary number of dimensions with an arbitrary interparticle interaction.

arXiv:quant-ph/9701016International Journal of Modern Physics CAug 1, 199739 citations

{\mathrm{H}}_{2}

dissociation and the rectangle-to-square transition in

{\mathrm{H}}_{4}