Electronic Structure Theory

Computer simulations reveal in the most exquisite detail how salt crystals dissolve in water. Salt dissolution has a resonance wit
Absorption of electromagnetic radiation in a quantum system of nuclei and electrons results in an instantaneous rearrangement of t

Arash Mostofi

Materials lie at the heart of almost every modern technology and our research is dedicated to the application and development of theory and computational simulation tools for solving problems in materials. We develop and use methods at a wide range of length and time-scales, combining analytical theory, quantum mechanical first-principles simulations of interacting electrons and nuclei, atomistic simulations that use simpler models of interatomic bonding, coarse-grained molecular dynamics and Monte Carlo techniques.

In a paper published in Proceedings of the National Academy of Sciences Xinzheng Li, Brent Walker, and Angelos Michaelides solve a
On many wet surfaces the first contact layer of water is not comprised of pure water but is instead a mixture of water and hydroxy
Ice formation on metal surfaces plays a fundamental role in fields as diverse as the atmospheric sciences, geology, and biology.
It is well known that elements from Group V of the periodic table behave similarly to hydrogen atoms when incorporated into a sing
For better or for worse, most of us have our sense of smell working hard every second, every hour and every day - whether or not w
Calcite (CaCO3) is an important rock forming mineral that is widely found in nature, both in rocks, such as limestone, and in biom

Adrian Sutton

Professor Sutton is a materials physicist who applies fundamental physics to understand and predict the structure and properties of materials of technological significance. His interests are at the interface between condensed matter physics and materials science. His work involves theory spanning classical and quantum mechanics, elastic field theory of defects and their interactions in solids, transport of atoms, electrons and heat in solids, thermodynamics and statistical mechanics, electronic structure and interatomic forces.