Quantum algorithms for electronic structure calculations: particle/hole Hamiltonian and optimized wavefunction expansions
Published in Physical Review A, 2018
We propose a quantum algorithm for electronic structure based on transforming the second-quantized Hamiltonian into the particle-hole representation, which provides a more compact and physically motivated Ansatz for the ground-state wavefunction. By combining this formulation with exchange-type gates and variational techniques such as q-UCC, we achieve accurate energy estimations using shallow quantum circuits. We demonstrate that even a single Trotter step suffices to reproduce ground-state energies of small molecules.
Recommended citation: Panagiotis Kl. Barkoutsos, Igor O. Sokolov, et al. (2018). "Quantum algorithms for electronic structure calculations: particle/hole Hamiltonian and optimized wavefunction expansions." Phys. Rev. A
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