Spring 2020

Electronic Structure in a Fixed Basis Is QMA-Complete

Friday, Jul. 16, 2021 11:45 am12:30 pm

Add to Calendar


Bryan O’Gorman (UC Berkeley)



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 showed 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 with non-negative coefficients 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 construct single-particle orbitals such that the electronic structure Hamiltonian is close to a Fermi-Hubbard Hamiltonian.