Quantum algorithms for electronic structure calculations: Particle-hole Hamiltonian and optimized wave-function expansions

Panagiotis Kl Barkoutsos, Jerome F. Gonthier, Igor Sokolov, Nikolaj Moll, Gian Salis, Andreas Fuhrer, Marc Ganzhorn, Daniel J. Egger, Matthias Troyer, Antonio Mezzacapo, Stefan Filipp, Ivano Tavernelli

Research output: Contribution to journalArticlepeer-review

214 Scopus citations


In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework into the particle-hole picture, which offers a better starting point for the expansion of the system wave function. The state of the molecular system at study is parametrized so as to constrain the sampling of the corresponding wave function within the sector of the molecular Fock space that contains the desired solution. To this end, we explore different mapping schemes to encode the molecular ground state wave function in a quantum register. Taking advantage of known post-Hartree-Fock quantum chemistry approaches and heuristic Hilbert space search quantum algorithms, we propose a new family of quantum circuits based on exchange-type gates that enable accurate calculations while keeping the gate count (i.e., the circuit depth) low. The particle-hole implementation of the unitary coupled-cluster (UCC) method within the variational quantum eigensolver approach gives rise to an efficient quantum algorithm, named q-UCC, with important advantages compared to the straightforward translation of the classical coupled-cluster counterpart. In particular, we show how a single Trotter step in the expansion of the system wave function can accurately and efficiently reproduce the ground-state energy of simple molecular systems.

Original languageEnglish
Article number022322
JournalPhysical Review A
Issue number2
StatePublished - 20 Aug 2018
Externally publishedYes


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