ELECTRONIC STRUCTURE THEORY.

Overview:

Electronic 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.

Quantum mechanics has supplied the basis for a coherent and complete description of the microscopic world. A early development in Quantum Mechanics was the idea that the properties of matter could be calculated from first principles. This means that starting from the electrons and nuclei and their equation of motion (the Schroedinger equation and Coulomb's law), the properties of matter under different external conditions may be calculated without the introduction of any empirical data. Unfortunately, the mathematical difficulty associated with the solution of the equations of motion hinders the exact analytical approach and makes the computational approach an invaluable tool for the qualitative and quantitative prediction of the properties of matter.

Properties of matter which can be calculated using this approach include: structural properties (e.g. lattice constants, elastic constants, phonon vibration frequencies), and excited electronic properties (electronic polarizability, optical absorption)..

The electronic structure theory group in the physics department at UCC has two academic staff members: Stephen Fahy and Claudia Filippi. The common area of interest is the development and application of quantum Monte Carlo methods for the calculation of the electronic properties of atoms, molecules, and solids.

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