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arXiv:2103.08215

Electronic Structure in a Fixed Basis is QMA-complete

Bryan O’Gorman, Sandy Irani, James Daniel Whitfield, Bill Fefferman

Published Mar 15, 2021• 4 citations
arXivHTMLPDF

Abstract

Finding the ground state energy of electrons subject to an external electric field is a fundamental problem in computational chemistry. We prove that this electronic-structure problem, when restricted to a fixed single-particle basis and fixed number of electrons, is QMA-complete. Schuch and Verstraete have shown hardness for the electronic-structure problem with an additional site-specific external magnetic field, but without the restriction to a fixed basis. In their reduction, a local Hamiltonian on qubits is encoded in the site-specific magnetic field. In our reduction, the local Hamiltonian is encoded in the choice of spatial orbitals used to discretize the electronic-structure Hamiltonian. As a step in their proof, Schuch and Verstraete show a reduction from the antiferromagnetic Heisenberg Hamiltonian to the Fermi-Hubbard Hamiltonian. We combine this reduction with the fact that the antiferromagnetic Heisenberg Hamiltonian is QMA-hard to observe that the Fermi-Hubbard Hamiltonian on generic graphs is QMA-hard, even when all the hopping coefficients have the same sign. We then reduce from Fermi-Hubbard by showing that an instance of Fermi-Hubbard can be closely approximated by an instance of the Electronic-Structure Hamiltonian in a fixed basis. Finally, we show that estimating the energy of the lowest-energy Slater-determinant state (i.e., the Hartree-Fock state) is NP-complete for the Electronic-Structure Hamiltonian in a fixed basis.

DOI
10.48550/arxiv.2103.08215

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Finding the ground state energy of electrons subject to an external electric field is a fundamental problem in computational chemistry. We prove that this electronic-structure problem, when restricted to a fixed single-particle basis and fixed number of electrons, is QMA-complete. Schuch and Verstraete have shown hardness for the electronic-structure problem with an additional site-specific external magnetic field, but without the restriction to a fixed basis. In their reduction, a local Hamiltonian on qubits is encoded in the site-specific magnetic field. In our reduction, the local Hamiltonian is encoded in the choice of spatial orbitals used to discretize the electronic-structure Hamiltonian. As a step in their proof, Schuch and Verstraete show a reduction from the antiferromagnetic Heisenberg Hamiltonian to the Fermi-Hubbard Hamiltonian. We combine this reduction with the fact that the antiferromagnetic Heisenberg Hamiltonian is QMA-hard to observe that the Fermi-Hubbard Hamiltonian on generic graphs is QMA-hard, even when all the hopping coefficients have the same sign. We then reduce from Fermi-Hubbard by showing that an instance of Fermi-Hubbard can be closely approximated by an instance of the Electronic-Structure Hamiltonian in a fixed basis. Finally, we show that estimating the energy of the lowest-energy Slater-determinant state (i.e., the Hartree-Fock state) is NP-complete for the Electronic-Structure Hamiltonian in a fixed basis.
Finding the ground-state energy of electrons subject to an external electric field is a fundamental problem in computational chemistry.While the theory of QMA-completeness has been instrumental in understanding the complexity of finding ground states in many-body quantum systems, prior to this work it has been unknown whether or not the special form of the Hamiltonian for the electronic structure of molecules can be exploited to find ground states efficiently or whether the problem remains hard for this special case.We prove that the electronic-structure problem, when restricted to a fixed single-particle basis and a fixed number of electrons, is QMA-complete.In our proof, the local Hamiltonian is encoded in the choice of spatial orbitals used to discretize the electronic-structure Hamiltonian.In contrast, Schuch and Verstraete have proved hardness for the electronic-structure problem with an additional site-specific external magnetic field, but without the restriction to a fixed basis, by encoding a local Hamiltonian on qubits in the site-specific magnetic field.We also show that estimation of the energy of the lowest-energy Slater-determinant state (i.e., the Hartree-Fock state) is nondeterministic polynomial time (NP)-complete for the electronic-structure Hamiltonian in a fixed basis.
The Bose-Hubbard model is a system of interacting bosons that live on the vertices of a graph. The particles can move between adjacent vertices and experience a repulsive on-site interaction. The Hamiltonian is determined by a choice of graph that specifies the geometry in which the particles move and interact. We prove that approximating the ground energy of the Bose-Hubbard model on a graph at fixed particle number is QMA-complete. In our QMA-hardness proof, we encode the history of an n-qubit computation in the subspace with at most one particle per site (i.e., hard-core bosons). This feature, along with the well-known mapping between hard-core bosons and spin systems, lets us prove a related result for a class of 2-local Hamiltonians defined by graphs that generalizes the XY model. By avoiding the use of perturbation theory in our analysis, we circumvent the need to multiply terms in the Hamiltonian by large coefficients.
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems exist, although it is often challenging to establish rigorous bounds on their performances. Here we detail three algorithms that produce approximate ground states for many-body and electronic structure problems, generalizing some previously known results for 2-local Hamiltonians. Each method comes with asymptotic bounds on the energies produced. The first one produces a separable state which improves on random product states. We test it on a spinless Hubbard model, validating numerically the theoretical result. The other two algorithms produce entangled states via shallow or deep circuits, improving on the energies of given initial states. We demonstrate their performance via numerical experiments on a 2-dimensional Hubbard model, starting from a checkerboard product state, as well as on some chemistry Hamiltonians, using the Hartree-Fock state as reference. In both cases, we show that the approximate energies produced are close to the exact ones. These algorithms provide a way to systematically improve the estimation of ground state energies and can be used stand-alone or in conjunction with existing quantum algorithms for ground states.
Finding the ground state energy of the Heisenberg Hamiltonian is an important problem in the field of condensed matter physics. In some configurations, such as the antiferromagnetic translationally-invariant case on the 2D square lattice, its exact ground state energy is still unknown. We show that finding the ground state energy of the Heisenberg model cannot be an NP-Hard problem unless P=NP. We prove this result using a reduction to a sparse set and certain theorems from computational complexity theory. The result hints at the potential tractability of the problem and encourages further research towards a positive complexity result. In addition, we prove similar results for many similarly structured Hamiltonian problems, including certain forms of the Ising, t-J, and Fermi-Hubbard models.
Estimation of the minimum eigenvalue of a quantum Hamiltonian can be formalised as the Local Hamiltonian problem. We study the natural special case of the Local Hamiltonian problem where the same 2-local interaction, with differing weights, is applied across each pair of qubits. First we consider antiferromagnetic/ferromagnetic interactions, where the weights of the terms in the Hamiltonian are restricted to all be of the same sign. We show that for symmetric 2-local interactions with no 1-local part, the problem is either QMA-complete or in StoqMA. In particular the antiferromagnetic Heisenberg and antiferromagnetic XY interactions are shown to be QMA-complete. We also prove StoqMA-completeness of the antiferromagnetic transverse field Ising model. Second, we study the Local Hamiltonian problem under the restriction that the interaction terms can only be chosen to lie on a particular graph. We prove that nearly all of the QMA-complete 2-local interactions remain QMA-complete when restricted to a 2D square lattice. Finally we consider both restrictions at the same time and discover that, with the exception of the antiferromagnetic Heisenberg interaction, all of the interactions which are QMA-complete with positive coefficients remain QMA-complete when restricted to a 2D triangular lattice.