Condensed matter theory

Our research

Our group's focus is on ab initio investigations of materials and surface science phenomena. First-principles electronic structure calculations are used in conjunction with high performance computing to probe chemical reactions at interfaces and explore the energetics, atomic, electronic, and magnetic properties of polyatomic systems.

The premise of first principles calculations is that physical properties of materials can be calculated starting from the basic laws of Quantum Mechanics using only structural and chemical information as input parameters, without any empirical assumptions.

This allows not only to explain experimental observations, but also to make accurate predictions that can be used to guide experimental design of new and improved functional materials such as catalysts with greater activity, selectivity and stability, and novel electronic devices.

The processes that occur in solids and at surfaces play a critical role in the manufacture and performance of advanced materials (electronic, magnetic and optical devices, sensors, catalysts and hard coatings). Through simulation and understanding of these properties and processes, the aim is to accelerate materials discovery by developing new physical and chemical intuition and uncover materials design rules for applications in a range of physical, chemical, biological, medical engineering and material science problems.

We have a wide-ranging expertise in first principles calculations of structural, vibrational, electronic, transport and optical properties of novel metals, semiconductors and insulators, as well as application of efficient strategies for screening of large sets of structural and chemical compositions via machine learning approaches.

Our staff

• Professor Cathy Stampfl
• Marco Fronzi 
• Hongyang Ma 
• Ollie Conquest 
• Keri Liang
• Naiyuan Dong
• Luke Niu
• Fahmida Fakhera
• Yazeed Alnafie
• Giyeok Lee
• Salman Khanh
• Alex Phan
• Aiden Thurloe