Quantum Algorithms for Quantum Chemistry based on the sparsity of the CI-matrix

Abstract

Quantum chemistry provides a target for quantum simulation of considerable scientific interest and industrial importance. The majority of algorithms to date have been based on a second-quantized representation of the electronic structure Hamiltonian - necessitating qubit requirements that scale linearly with the number of orbitals. The scaling of the number of gates for such methods, while polynomial, presents some serious experimental challenges. However, because the number of electrons is a good quantum number for the electronic structure problem it is unnecessary to store the full Fock space of the orbitals. Representation of the wave function in a basis of Slater determinants for fixed electron number suffices. However, to date techniques for the quantum simulation of the Hamiltonian represented in this basis - the CI-matrix - have been lacking. We show how to apply techniques developed for the simulation of sparse Hamiltonians to the CI-matrix. We prove a number of results exploiting the structure of the CI-matrix, arising from the Slater rules which define it, to improve the application of sparse Hamiltonian simulation techniques in this case. We show that it is possible to use the minimal number of qubits to represent the wavefunction, and that these methods can offer improved scaling in the number of gates required in the limit of fixed electron number and increasing basis set size relevant for high-accuracy calculations. We hope these results open the door to further investigation of sparse Hamiltonian simulation techniques in the context of the quantum simulation of quantum chemistry.

Discussion of scaling in text corrected. Typos fixed. Complete proof provided in appendix for graph coloring method

References in corpus (11)

• Simulated Quantum Computation of Molecular Energies
• Quantum computing with trapped ions
• Quantum Simulation of Antiferromagnetic Spin Chains in an Optical Lattice
• Polynomial-time quantum algorithm for the simulation of chemical dynamics
• Simulating chemistry using quantum computers
• From transistor to trapped-ion computers for quantum chemistry
• Adiabatic Quantum Simulation of Quantum Chemistry
• Simulating chemistry efficiently on fault-tolerant quantum computers
• Quantum Simulation of the Haldane Phase Using Trapped Ions
• Exponential improvement in precision for Hamiltonian-evolution simulation
• Photonic quantum simulation of ground state configurations of Heisenberg square and checkerboard lattice spin systems

Cited by in corpus (12)

• Adiabatic Quantum Simulation of Quantum Chemistry
• Tapering off qubits to simulate fermionic Hamiltonians
• Quantum Simulation of Helium Hydride in a Solid-State Spin Register
• Improved Techniques for Preparing Eigenstates of Fermionic Hamiltonians
• Exploiting locality in quantum computation for quantum chemistry
• Quantum Simulation of Quantum Field Theory in the Light-Front Formulation
• Simulating Hadronic Physics on NISQ devices using Basis Light-Front Quantization
• Toward long-range entanglement between electrically driven single-molecule magnets
• Quantum Simulation of Second-Quantized Hamiltonians in Compact Encoding
• Compressed variational quantum eigensolver for the Fermi-Hubbard model
• A Full Quantum Eigensolver for Quantum Chemistry Simulations
• Young frames for quantum chemistry