Electronic Structure Theory

Electronic Structure TheoryElectronic structure theory is the study of electrons in matter. The correlated motion of the electrons in such systems gives rise to the wide variety of phenomena that are observed in nature.

The behaviour of these electrons is governed by the Schroedinger equation of quantum mechanics, and there are many researchers in the LCN solving these equations using a variety of methods, from highly accurate quantum Monte Carlo and quantum chemistry, through density-functional theory including linear-scaling methods for thousands of atoms, to ab initio and semi-empirical tight-binding. These simulations are being used to study a wide variety of systems including nanostructures, liquids and interfaces, as well as to discover new structures of matter under extreme conditions and design materials with properties to order.

Click below for a list of all LCN Researchers & Research Highlights associated with:

Figure: Ice nucleation on a metal surface calculated using density functional theory (DFT). [courtesy Angelos Michaelides]