Methods of quantum crystallography on the quantum computer

This project will focus on the development of a set of quantum computational algorithms/routines for quantum crystallography [1-3] — a field which merges quantum chemistry electronic structure modelling and crystal structure optimization based on information derived from experimental x-ray scattering data. The aim is to look for quantum computational advantage and/or utility for optimizing crystal structures and crystal wavefunctions via near-term and fault-tolerant quantum computational
approaches.
Most of the research focus in quantum computational modelling of materials [4] is based on either electronic structure optimizations of small molecules or coarse-grained approaches of larger molecules. Here we are attempting a multi-scale approach to modelling crystals, made possible by (1) the symmetry and periodicity of crystal structures and (2) the wealth of information derived from xray crystallography on electron charge density in crystals. These give experimental constraints on
plausible wavefunction models for crystals.
Such wavefunctions will capture properties of the bulk material as well as properties on the atomic/molecular scale. This should bring scientists a step closer to elucidating structure-property relations and designing new materials with predetermined properties for any desired application.

Faculty Supervisor:

Thomas Edward Baker

Student:

Partner:

Quantum Algorithms Institute

Discipline:

Physics

Sector:

Education; Professional, scientific and technical services

University:

University of Victoria

Program: