For a Fistful of Qubits: Computational Quantum Chemistry on Near-Term Quantum Computers
Doktorsavhandling, 2023

Quantum computing has been touted as a great new frontier of computation, pushing the limits of what we consider within reach of computation. While not all problems are expected to be efficiently solved by a quantum computer, quantum chemistry is among those where many have speculated on near-term quantum advantage. A leading approach to near-term advantage comes in the form of variational quantum algorithms. In particular, variations of the Variational Quantum Eigensolver (VQE) algorithm form popular choices for chemistry on noisy quantum hardware.

This thesis dives into the topic of near-term quantum computing using variational quantum algorithms, the VQE in particular. Leveraging both classical simulations as well existing quantum computers, challenges of near-term quantum computing are explored. A parameter transfer approach is tested, aimed at helping speedup optimization variational parameters; an error mitigation strategy requiring close to no overhead is developed to reduce errors; and to help gauge the quality of quantum calculations beyond the point of quantum advantage, topologies of electron densities are analyzed. In addition, the application of near-term quantum computers to non-Born--Oppenheimer problems is explored, both for static and dynamic cases. The extension to the non-Born--Oppenheimer, opens for new qubit reduction schemes which are analyzed.

Exploration the limits of near-term quantum hardware and algorithms forms a common thread among the topics investigated. While quantum advantage still remains out of grasp for current generations of quantum computers, hope for near-term advantage remains. By pushing the boundaries, useful quantum computing might come one step closer.

nonadiabatic processes

quantum error mitigation

variational quantum algorithms

quantum computation

computational chemistry

KA-salen, Kemigården 4
Opponent: Gemma C. Solomon

Författare

Mårten Skogh

Chalmers, Kemi och kemiteknik, Kemi och biokemi

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Mårten Skogh, Phalgun Lolur, Werner Dobrautz, Christopher Warren, Janka Biznárová, Amr Osman, Giovanna Tancredi, Göran Wendin, Jonas Bylander, Martin Rahm. The Electron Density: A Fidelity Witness for Quantum Computation

We have entered into what by many has been described as the third quantum revolution. Before us lie the potential of a new paradigm of computing, quantum computing. Instead of classical bits and operations, quantum computers operate on so-called qubits, units of quantum information able to exists in states between 0 and 1. As one of the leading candidates of early quantum advantage, quantum chemistry stands as a subject of much interest and speculation. While future quantum computers will hopefully transcend above the constraints imposed by unwanted noise, current and near-term quantum computers and algorithms must tackle these limitations head on.

This thesis explores new applications and methods to help explore and expand the capabilities of near-term quantum computing. Through computational simulations and real-world quantum computation algorithms for ground state energies, electron densities, and time evolution are explored. In addition to algorithms, approaches to speedup convergence are explored, alongside methods for low-cost error mitigation.

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Ämneskategorier

Teoretisk kemi

ISBN

978-91-7905-951-4

Doktorsavhandlingar vid Chalmers tekniska högskola. Ny serie: 5417

Utgivare

Chalmers

KA-salen, Kemigården 4

Opponent: Gemma C. Solomon

Mer information

Senast uppdaterat

2023-11-02