Awuley Augustine Profile
Awuley Augustine is a mathematical physicist and computational researcher at the Kwame Nkrumah University of Science and Technology (KNUST), Ghana, with a background in mathematics, electronic-structure theory and quantum-computing methods. He is currently completing an MPhil in Mathematics with specialisation in Applied Mathematical Physics, where his research focuses on the application of the Variational Quantum Eigensolver (VQE) and density functional theory to the computational design of metal–organic frameworks for heavy-metal sequestration from galamsey-affected water. His current work develops a hybrid classical–quantum framework in which periodic DFT is used to describe the extended MOF environment while active-space Hamiltonians and VQE are employed to investigate correlated electronic states associated with local metal–ligand interactions.
His MPhil thesis, “Variational Quantum Eigensolver for Designing Metal-Organic Framework Optimised for Heavy Metal Sequestration in Galamsey Polluted Waters,” investigates UiO-type metal–organic frameworks, electronic-structure calculations, active-space construction, fermion-to-qubit mappings and variational quantum algorithms for studying mercury adsorption. His work is particularly concerned with connecting the many-electron Schrödinger equation, density functional theory, second quantisation and quantum eigensolvers within one reproducible computational workflow.
He holds a BSc in Mathematics from KNUST, where his undergraduate research focused on Geometric Algebra and its Application in Quantum Spin and Rotation. This mathematical background provides the foundation for his present work in quantum mechanics, computational physics and quantum algorithms.
His planned doctoral research extends the MPhil work toward the development of hybrid quantum–classical algorithms for correlated electronic-structure modelling of metal–organic frameworks for heavy-metal sequestration, with emphasis on scalable quantum algorithms, active-space methods and the accurate treatment of electron correlation in chemically relevant adsorption centres.
Research and Technical Expertise
His principal research interests include computational quantum chemistry, density functional theory, variational quantum algorithms, electronic-structure theory, metal–organic frameworks and quantum simulation. His computational work involves the construction and analysis of many-electron Hamiltonians, active-space models, second-quantised fermionic Hamiltonians, fermion-to-qubit transformations and VQE-based ground-state calculations.
He has practical experience with Python, MATLAB, SQL and LaTeX, together with mathematical and numerical modelling. His current computational research also involves high-performance-computing workflows for electronic-structure calculations and the analysis of quantum chemistry and quantum-computing outputs.
Education
MPhil Mathematics — Applied Mathematical Physics, KNUST, Ghana, 2025–2026
Thesis: Variational Quantum Eigensolver for Designing Metal-Organic Framework Optimised for Heavy Metal Sequestration in Galamsey Polluted Waters
BSc Mathematics, KNUST, Ghana, 2018–2022
Thesis: Geometric Algebra and Application in Quantum Spin and Rotation
Conferences, Schools and Training
Awuley has participated in several quantum-science and computational-physics programmes, including the African International Conference on Quantum Computing and Simulation at KNUST in February 2026, IQM Academy, the Quantum Machine Learning Conference, and the KNUST–Perimeter Institute PSI Start Satellite Programme. These activities have strengthened his exposure to quantum algorithms, quantum simulation and the broader development of quantum science and technology.
Teaching and Professional Experience
He completed his National Service from November 2022 to September 2023, teaching Science and Mathematics and mentoring students in analytical reasoning and problem solving. He has also worked as a chemistry laboratory assistant, preparing chemical solutions and supporting practical laboratory activities.
Research Direction
His long-term research objective is to develop computational methods that combine classical electronic-structure theory with quantum algorithms for difficult many-electron problems in materials chemistry. A central application is the modelling of functionalised MOFs for the selective removal of toxic heavy metals such as mercury from polluted water, linking fundamental quantum science to environmental challenges relevant to Ghana and other mining-affected regions.