Quantum Computing for the Prediction of Molecular Electronic Structure - insights into using quantum computers for electronic structure problems

Details
Speaker Name/Affiliation
Prof. Peter Coveney/ University College London
When
-
Seminar Type
Seminar Type Other
part of the CU/JILA (NIST) seminar series, also jointly organized with Margaret Murnane
Location (Room)
JILA X317
Event Details & Abstracts

The scale of electronic structure calculations feasible on current or near-term quantum hardware is constrained by several inherent limitations, including coherence time, qubit count and connectivity, and device noise. All these limitations taken together severely impact the number of qubits that may be put to work constructively for chemical applications. While we have routine access to quantum computing devices exceeding 100 qubits, only a handful of these can be utilized effectively. This motivates the need for embedding and subspace techniques, in order to tackle sizeable molecular systems using the modest scale of quantum computers available to us today. I will discuss these approaches, which include the use of Quantum Mechanics/Molecular Mechanics, Projection-Based Embedding, frozen-core approximations, qubit tapering and contextual subspace methods.

A brief biography: Peter Coveney is a Professor of Physical Chemistry, Honorary Professor of Computer Science, and Director of the Centre for Computational Science (CCS) and Associate Director of the Advanced Research Computing Centre at University College London (UCL). He is also Professor of Applied High Performance Computing at the University of Amsterdam (UvA) and Professor Adjunct at the Yale School of Medicine, Yale University. He is a Fellow of the Royal Academy of Engineering and Member of Academia Europaea. Dr Coveney has made outstanding contributions across a wide range of scientific and engineering fields, including physics, chemistry, chemical engineering, materials, computer science, high performance computing and biomedicine, much of it harnessing the power of supercomputing to conduct original research at unprecedented space and time scales. He has shown influential leadership across these fields, manifested through running multiple initiatives and multi-partner interdisciplinary grants, in the UK, Europe and the US. In addition to his scientific writings and publications, he has published three books for the general reader, The Arrow of Time, Frontiers of Complexity and Virtual You.